5-(5-Chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide
PubChem CID
4369536
Structure
Molecular Formula
Synonyms
- VER-49009
- 558640-51-0
- 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE
- 940289-57-6
- CHEBI:47273
Molecular Weight
387.8 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-09-14
- Modify:2025-01-18
Description
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)pyrazole-3-carboxamide is an aromatic amide obtained by formal condensation of the carboxy group of 5-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)pyrazole-3-carboxylic acid with the amino group of ethylamine. It has a role as a Hsp90 inhibitor. It is a member of pyrazoles, a member of resorcinols, a member of monochlorobenzenes, a monomethoxybenzene and an aromatic amide.
Chemical Structure Depiction
3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
HUNAOTXNHVALTN-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CCNC(=O)C1=C(C(=NN1)C2=CC(=C(C=C2O)O)Cl)C3=CC=C(C=C3)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C19H18ClN3O4
Computed by PubChem 2.2 (PubChem release 2024.11.20)
940289-57-6
VER-49009
- VER-49009
- 558640-51-0
- 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE
- 940289-57-6
- CHEBI:47273
- 3-(5-chloro-2,4-dihydroxyphenyl)-n-ethyl-4-(4-methoxyphenyl)-1h-pyrazole-5-carboxamide
- CHEMBL365617
- CCT0129397
- N-Ethyl-3-(5-Chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
- 3owb
- 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
- Kinome_3578
- SCHEMBL2684425
- SCHEMBL21067994
- BDBM15372
- DTXSID80678600
- GLXC-04217
- HMS3653L05
- EX-A2525
- BDBM50615273
- s7458
- AKOS026750402
- CCG-268494
- DB07495
- SB19444
- VER-49009?
- AC-33006
- AC-36114
- HY-15986
- MS-26421
- DB-129145
- NS00069900
- SW220092-1
- F85018
- BRD-K38548312-001-01-0
- Q27096715
- 3-(5-Chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-5-?carboxamide
- 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)pyrazole-3-carboxamide
- 5-(3-Chloro-4-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)-N-ethyl-4-(4-methoxyphenyl)-2,5-dihydro-1H-pyrazole-3-carboxamide
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
387.8 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.4
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
387.0985838 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
387.0985838 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
107 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
27
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
503
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Pharmaceuticals -> Listed in ZINC15
S55 | ZINC15PHARMA | Pharmaceuticals from ZINC15 | DOI:10.5281/zenodo.3247749
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=HUNAOTXNHVALTN-UHFFFAOYSA-N
- ChEBI5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)pyrazole-3-carboxamidehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:47273
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- Drug Gene Interaction database (DGIdb)LICENSEThe data used in DGIdb is all open access and where possible made available as raw data dumps in the downloads section.http://www.dgidb.org/downloadsCHEMBL:CHEMBL365617https://www.dgidb.org/drugs/chembl:CHEMBL365617
- DrugBankLICENSECreative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode)https://www.drugbank.ca/legal/terms_of_use5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDEhttps://www.drugbank.ca/drugs/DB07495
- Therapeutic Target Database (TTD)
- EPA DSSTox5-(3-Chloro-4-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)-N-ethyl-4-(4-methoxyphenyl)-2,5-dihydro-1H-pyrazole-3-carboxamidehttps://comptox.epa.gov/dashboard/DTXSID80678600CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- Metabolomics Workbench5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDEhttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=150668
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/3-(5-chloro-2,4-dihydroxyphenyl)-n-ethyl-4-(4-methoxyphenyl)-1h-pyrazole-5-carboxamideNORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- PharosLICENSEData accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.https://pharos.nih.gov/aboutCHEMBL365617https://pharos.nih.gov/ligands/U88TW2VAMSTM
- Protein Data Bank in Europe (PDBe)
- RCSB Protein Data Bank (RCSB PDB)LICENSEData files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data.https://www.rcsb.org/pages/policies
- Wikidata5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDEhttps://www.wikidata.org/wiki/Q27096715
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 390590751https://pubchem.ncbi.nlm.nih.gov/substance/390590751
- NCBI
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