5-Fluoro-NPB-22
PubChem CID
118796524
Structure
Molecular Formula
Synonyms
- 5-Fluoro NPB-22
- 5-Fluoro-NPB-22
- 1445579-79-2
- K7KA18TLS0
- 5-FluoroNPB-22
Molecular Weight
377.4 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2016-03-16
- Modify:2025-01-04
Chemical Structure Depiction
quinolin-8-yl 1-(5-fluoropentyl)indazole-3-carboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C22H20FN3O2/c23-13-4-1-5-15-26-18-11-3-2-10-17(18)21(25-26)22(27)28-19-12-6-8-16-9-7-14-24-20(16)19/h2-3,6-12,14H,1,4-5,13,15H2
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
DZNDVBLSHUYZLI-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
C1=CC=C2C(=C1)C(=NN2CCCCCF)C(=O)OC3=CC=CC4=C3N=CC=C4
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C22H20FN3O2
Computed by PubChem 2.2 (PubChem release 2024.11.20)
1445579-79-2
- 5-Fluoro NPB-22
- 5-Fluoro-NPB-22
- 1445579-79-2
- K7KA18TLS0
- 5-FluoroNPB-22
- 5F-NPB-22
- UNII-K7KA18TLS0
- QUINOLIN-8-YL 1-(5-FLUOROPENTYL)INDAZOLE-3-CARBOXYLATE
- 1-(5-Fluoropentyl)-8-quinolinyl ester-1H-indazole-3-carboxylic acid
- DTXSID501016920
- 1H-Indazole-3-carboxylic acid, 1-(5-fluoropentyl)-, 8-quinolinyl ester
- DTXCID601475103
- 1-(5-Fluoropentyl)-1H-indazole-3-carboxylic acid 8-quinolinyl ester
- PD018524
- NS00017388
- Q27282053
- Quinolin-8-yl 1-(5-fluoropentyl)-1H-indazole-3-carboxylate
- quinolin-8-yl-1-(5-fluoropentyl)-1h-indazole-3-carboxylate
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
377.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
4.9
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
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
377.15395505 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
377.15395505 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
57 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
28
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
520
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)
Instrument Name
Bio-Rad FTS
Technique
KBr0
Source of Spectrum
Forensic Spectral Research
Source of Sample
Cayman Chemical Company
Catalog Number
<a href=https://www.caymanchem.com/product/15536>15536</a>
Lot Number
0456474-11
Copyright
Copyright © 2012-2024 John Wiley & Sons, Inc. All Rights Reserved.
Instrument Name
Bio-Rad FTS
Technique
ATR-Neat (DuraSamplIR II)
Source of Spectrum
Forensic Spectral Research
Source of Sample
Cayman Chemical Company
Catalog Number
<a href=https://www.caymanchem.com/product/15536>15536</a>
Lot Number
0456474-11
Copyright
Copyright © 2014-2024 John Wiley & Sons, Inc. All Rights Reserved.
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
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxQuinolin-8-yl 1-(5-fluoropentyl)-1H-indazole-3-carboxylatehttps://comptox.epa.gov/dashboard/DTXSID501016920CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking
- Japan Chemical Substance Dictionary (Nikkaji)
- SpectraBaseQUINOLIN-8-YL-1-(5-FLUOROPENTYL)-1H-INDAZOLE-3-CARBOXYLATE;QCBL-(N)-2201;5-FLORO-NPB-22https://spectrabase.com/spectrum/tBhyAF2aTU5-Fluoro NPB-22https://spectrabase.com/spectrum/20hQ7lqVew15-Fluoro NPB-22https://spectrabase.com/spectrum/KuiEWdBhNwP5-Fluoro NPB-22https://spectrabase.com/spectrum/8NvFJqUbtYn5F-PB-22 (indazole analog)https://spectrabase.com/spectrum/B05vgYQmOJc5F-PB-22 (indazole analog)https://spectrabase.com/spectrum/DmmOSd1G1Dc
- Springer Nature
- Wikidata5-fluoro-npb-22https://www.wikidata.org/wiki/Q27282053
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- NCBI
CONTENTS