1,3-Dimethyl-1H-pyrazol-5-yl 2,4-dichlorobenzoate
PubChem CID
13272224
Structure
Molecular Formula
Synonyms
- 62031-00-9
- 1,3-Dimethyl-1H-pyrazol-5-yl 2,4-dichlorobenzoate
- SCHEMBL11313311
- DTXSID80533689
- Q63399016
Molecular Weight
285.12 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2007-02-08
- Modify:2025-01-18
Chemical Structure Depiction
(2,5-dimethylpyrazol-3-yl) 2,4-dichlorobenzoate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C12H10Cl2N2O2/c1-7-5-11(16(2)15-7)18-12(17)9-4-3-8(13)6-10(9)14/h3-6H,1-2H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
QOOMYIRZXFVVFH-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CC1=NN(C(=C1)OC(=O)C2=C(C=C(C=C2)Cl)Cl)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C12H10Cl2N2O2
Computed by PubChem 2.2 (PubChem release 2024.11.20)
62031-00-9
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
285.12 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.6
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
284.0119330 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
284.0119330 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
44.1 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
316
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 2010.01.29)
MoNA ID
MS Category
Experimental
MS Type
GC-MS
MS Level
MS1
Instrument
Unknown
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks
173 99.99
175 59.75
145 11.34
177 10.33
43 8.06
License
CC BY-NC-SA
Accession ID
Authors
MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
Instrument
Unknown
Instrument Type
EI-B
MS Level
MS
Ionization Mode
POSITIVE
Top 5 Peaks
173 999
175 598
145 113
177 103
43 81
License
CC BY-NC-SA
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.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- EPA DSSTox1,3-Dimethyl-1H-pyrazol-5-yl 2,4-dichlorobenzoatehttps://comptox.epa.gov/dashboard/DTXSID80533689CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- MassBank Europe1,3-DIMETHYL-5-PYLAZOLYL-2,4-DICHLOROBENZOATEhttps://massbank.eu/MassBank/Result.jsp?inchikey=QOOMYIRZXFVVFH-UHFFFAOYSA-N
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license1,3-DIMETHYL-5-PYLAZOLYL-2,4-DICHLOROBENZOATEhttps://mona.fiehnlab.ucdavis.edu/spectra/browse?query=exists(compound.metaData.name:%27InChIKey%27%20and%20compound.metaData.value:%27QOOMYIRZXFVVFH-UHFFFAOYSA-N%27)
- SpectraBase1,3-Dimethyl-5-pylazolyl-2,4-dichlorobenzoatehttps://spectrabase.com/spectrum/CGv5Ut0hh14
- Wikidata(2,5-dimethylpyrazol-3-yl) 2,4-dichlorobenzoatehttps://www.wikidata.org/wiki/Q63399016
- PubChem
- NCBI
CONTENTS