2-chloro-5-[[3-(4-fluorophenyl)-1-pyridin-2-ylpyrazole-4-carbonyl]amino]benzoic acid

C22H14ClFN4O3 — CID 143451800

IUPAC2-chloro-5-[[3-(4-fluorophenyl)-1-pyridin-2-ylpyrazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)c2cn(-c3ccccn3)nc2-c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C22H14ClFN4O3/c23-18-9-8-15(11-16(18)22(30)31)26-21(29)17-12-28(19-3-1-2-10-25-19)27-20(17)13-4-6-14(24)7-5-13/h1-12H,(H,26,29)(H,30,31)
InChIKeyTWBAHPNREVQLBR-UHFFFAOYSA-N
MW436.83 g/mol
LogP4.68
Rot. Bonds5

About 2-chloro-5-[[3-(4-fluorophenyl)-1-pyridin-2-ylpyrazole-4-carbonyl]amino]benzoic acid

2-chloro-5-[[3-(4-fluorophenyl)-1-pyridin-2-ylpyrazole-4-carbonyl]amino]benzoic acid (PubChem CID 143451800) has the molecular formula C22H14ClFN4O3 and a molecular weight of 436.83 g/mol. Its IUPAC name is 2-chloro-5-[[3-(4-fluorophenyl)-1-pyridin-2-ylpyrazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[3-(4-fluorophenyl)-1-pyridin-2-ylpyrazole-4-carbonyl]amino]benzoic acid
PubChem CID143451800
Molecular FormulaC22H14ClFN4O3
Molecular Weight436.83 g/mol
Exact Mass436.07
IUPAC Name2-chloro-5-[[3-(4-fluorophenyl)-1-pyridin-2-ylpyrazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)c2cn(-c3ccccn3)nc2-c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C22H14ClFN4O3/c23-18-9-8-15(11-16(18)22(30)31)26-21(29)17-12-28(19-3-1-2-10-25-19)27-20(17)13-4-6-14(24)7-5-13/h1-12H,(H,26,29)(H,30,31)
InChIKeyTWBAHPNREVQLBR-UHFFFAOYSA-N
XLogP4.68
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.83
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluorophenyl)-N-[4-fluoro-3-(pyridine-2-carbonyl)phenyl]-1-pyridin-2-ylpyrazole-4-carboxamide
CID 143452195
4-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 2360683
3-[(4-fluorophenyl)methylamino]-N-phenyl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 142770564
N-(3-chlorophenyl)-1-phenyl-3-pyridin-4-ylpyrazole-4-carboxamide
CID 166184461
3-(4-fluorophenyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid
CID 43543095
1-(4-fluorophenyl)-3-phenylpyrazole-4-carboxylic acid
CID 43217709
N-(4-acetamidophenyl)-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 9110013
5-[(2-fluorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 46363069
N-(4-acetylphenyl)-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxamide
CID 1068310
2-chloro-4-fluoro-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 121112875
2-chloro-5-(quinoline-5-carbonylamino)benzoic acid
CID 146600948
3-(4-chlorophenyl)-N-[4-(methylcarbamoyl)phenyl]-1-phenylpyrazole-4-carboxamide
CID 26311448

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[3-(4-fluorophenyl)-1-pyridin-2-ylpyrazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 2-chloro-5-[[3-(4-fluorophenyl)-1-pyridin-2-ylpyrazole-4-carbonyl]amino]benzoic acid (CID 143451800) is 2-chloro-5-[[3-(4-fluorophenyl)-1-pyridin-2-ylpyrazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[3-(4-fluorophenyl)-1-pyridin-2-ylpyrazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[3-(4-fluorophenyl)-1-pyridin-2-ylpyrazole-4-carbonyl]amino]benzoic acid is O=C(O)c1cc(NC(=O)c2cn(-c3ccccn3)nc2-c2ccc(F)cc2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[[3-(4-fluorophenyl)-1-pyridin-2-ylpyrazole-4-carbonyl]amino]benzoic acid?
The InChIKey is TWBAHPNREVQLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN4O3/c23-18-9-8-15(11-16(18)22(30)31)26-21(29)17-12-28(19-3-1-2-10-25-19)27-20(17)13-4-6-14(24)7-5-13/h1-12H,(H,26,29)(H,30,31).
What are the key properties of 2-chloro-5-[[3-(4-fluorophenyl)-1-pyridin-2-ylpyrazole-4-carbonyl]amino]benzoic acid?
2-chloro-5-[[3-(4-fluorophenyl)-1-pyridin-2-ylpyrazole-4-carbonyl]amino]benzoic acid has a molecular weight of 436.83 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[3-(4-fluorophenyl)-1-pyridin-2-ylpyrazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 143451800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).