4,5-difluoro-2-(1H-pyrazole-4-carbonylamino)benzoic acid

C11H7F2N3O3 — CID 55129854

IUPAC4,5-difluoro-2-(1H-pyrazole-4-carbonylamino)benzoic acid
SMILESO=C(Nc1cc(F)c(F)cc1C(=O)O)c1cn[nH]c1
InChIInChI=1S/C11H7F2N3O3/c12-7-1-6(11(18)19)9(2-8(7)13)16-10(17)5-3-14-15-4-5/h1-4H,(H,14,15)(H,16,17)(H,18,19)
InChIKeyWLVKMGRSBKYSCC-UHFFFAOYSA-N
MW267.19 g/mol
LogP1.64
Rot. Bonds3

About 4,5-difluoro-2-(1H-pyrazole-4-carbonylamino)benzoic acid

4,5-difluoro-2-(1H-pyrazole-4-carbonylamino)benzoic acid (PubChem CID 55129854) has the molecular formula C11H7F2N3O3 and a molecular weight of 267.19 g/mol. Its IUPAC name is 4,5-difluoro-2-(1H-pyrazole-4-carbonylamino)benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-(1H-pyrazole-4-carbonylamino)benzoic acid
PubChem CID55129854
Molecular FormulaC11H7F2N3O3
Molecular Weight267.19 g/mol
Exact Mass267.05
IUPAC Name4,5-difluoro-2-(1H-pyrazole-4-carbonylamino)benzoic acid
SMILESO=C(Nc1cc(F)c(F)cc1C(=O)O)c1cn[nH]c1
InChIInChI=1S/C11H7F2N3O3/c12-7-1-6(11(18)19)9(2-8(7)13)16-10(17)5-3-14-15-4-5/h1-4H,(H,14,15)(H,16,17)(H,18,19)
InChIKeyWLVKMGRSBKYSCC-UHFFFAOYSA-N
XLogP1.64
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.19
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-difluoro-2-[(5-hydroxypyridine-3-carbonyl)amino]benzoic acid
CID 63851155
2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4,5-difluorobenzoic acid
CID 62867657
N-(4-bromo-2-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 43532914
2-[(5-chloropyrazine-2-carbonyl)amino]-4,5-difluorobenzoic acid
CID 107371511
2-methyl-3-(1H-pyrazole-4-carbonylamino)benzoic acid
CID 61259573
2-[[(2Z,4Z)-2,5-diamino-5-(1H-pyrazol-4-yl)penta-2,4-dienoyl]amino]-5-fluoro-4-methylbenzoic acid
CID 156642630
4-methyl-3-(1H-pyrazole-4-carbonylamino)benzoic acid
CID 43565594
5-(1H-pyrazole-4-carbonylamino)pyridine-3-carboxylic acid
CID 63154178
N-(3-chloro-4-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 43532923
N-(2,5-dichlorophenyl)-1H-pyrazole-4-carboxamide
CID 43582385
4,5-difluoro-2-[(3-hydroxypyridine-4-carbonyl)amino]benzoic acid
CID 81439837
4,5-difluoro-2-hydrazinylbenzoic acid
CID 83235980

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-(1H-pyrazole-4-carbonylamino)benzoic acid?
The IUPAC name of 4,5-difluoro-2-(1H-pyrazole-4-carbonylamino)benzoic acid (CID 55129854) is 4,5-difluoro-2-(1H-pyrazole-4-carbonylamino)benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-(1H-pyrazole-4-carbonylamino)benzoic acid?
The canonical SMILES for 4,5-difluoro-2-(1H-pyrazole-4-carbonylamino)benzoic acid is O=C(Nc1cc(F)c(F)cc1C(=O)O)c1cn[nH]c1.
What is the InChIKey of 4,5-difluoro-2-(1H-pyrazole-4-carbonylamino)benzoic acid?
The InChIKey is WLVKMGRSBKYSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2N3O3/c12-7-1-6(11(18)19)9(2-8(7)13)16-10(17)5-3-14-15-4-5/h1-4H,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 4,5-difluoro-2-(1H-pyrazole-4-carbonylamino)benzoic acid?
4,5-difluoro-2-(1H-pyrazole-4-carbonylamino)benzoic acid has a molecular weight of 267.19 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-(1H-pyrazole-4-carbonylamino)benzoic acid is sourced from PubChem (CID 55129854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).