3-[(1-phenyl-3-pyridin-4-ylpyrazole-4-carbonyl)amino]benzoic acid

C22H16N4O3 — CID 2423896

IUPAC3-[(1-phenyl-3-pyridin-4-ylpyrazole-4-carbonyl)amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)c1
InChIInChI=1S/C22H16N4O3/c27-21(24-17-6-4-5-16(13-17)22(28)29)19-14-26(18-7-2-1-3-8-18)25-20(19)15-9-11-23-12-10-15/h1-14H,(H,24,27)(H,28,29)
InChIKeyWYHWZAKEXCDANO-UHFFFAOYSA-N
MW384.40 g/mol
LogP3.88
Rot. Bonds5

About 3-[(1-phenyl-3-pyridin-4-ylpyrazole-4-carbonyl)amino]benzoic acid

3-[(1-phenyl-3-pyridin-4-ylpyrazole-4-carbonyl)amino]benzoic acid (PubChem CID 2423896) has the molecular formula C22H16N4O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is 3-[(1-phenyl-3-pyridin-4-ylpyrazole-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(1-phenyl-3-pyridin-4-ylpyrazole-4-carbonyl)amino]benzoic acid
PubChem CID2423896
Molecular FormulaC22H16N4O3
Molecular Weight384.40 g/mol
Exact Mass384.12
IUPAC Name3-[(1-phenyl-3-pyridin-4-ylpyrazole-4-carbonyl)amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)c1
InChIInChI=1S/C22H16N4O3/c27-21(24-17-6-4-5-16(13-17)22(28)29)19-14-26(18-7-2-1-3-8-18)25-20(19)15-9-11-23-12-10-15/h1-14H,(H,24,27)(H,28,29)
InChIKeyWYHWZAKEXCDANO-UHFFFAOYSA-N
XLogP3.88
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-phenyl-3-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid
CID 976454
2-{3-[4-(Pyridin-2-yl)phenyl]propanamido}benzoic acid
CID 11566404
1-phenyl-3-(pyridin-3-yl)-1H-pyrazole-4-carboxylic acid
CID 752171
Pyrazolo(1,5-a)pyridine-3-carboxylic acid
CID 2795462
3-(1H-pyrazol-1-yl)benzoic acid
CID 2795546
5-[Methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)benzoic acid
CID 44631846
4-({[1-(2-cyanoethyl)-3-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 2473088
1-benzyl-3-(pyridin-3-yl)-1H-pyrazole-4-carboxylic acid
CID 2497643
3-(2-{(E)-[2-(phenylcarbamoyl)hydrazinylidene]methyl}-1H-pyrrol-1-yl)benzoic acid
CID 6888997
(3-(1H-pyrazol-1-yl)phenyl)(5-(2-hydroxyphenyl)-3-(pyridin-3-yl)-4,5-dihydro-1H-pyrazol-1-yl)methanone
CID 24967131
4-[2-[7-(4-Pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 86305819
2-[2-[7-(4-Pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 86305917

Frequently Asked Questions

What is the IUPAC name of 3-[(1-phenyl-3-pyridin-4-ylpyrazole-4-carbonyl)amino]benzoic acid?
The IUPAC name of 3-[(1-phenyl-3-pyridin-4-ylpyrazole-4-carbonyl)amino]benzoic acid (CID 2423896) is 3-[(1-phenyl-3-pyridin-4-ylpyrazole-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-[(1-phenyl-3-pyridin-4-ylpyrazole-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-[(1-phenyl-3-pyridin-4-ylpyrazole-4-carbonyl)amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)c1.
What is the InChIKey of 3-[(1-phenyl-3-pyridin-4-ylpyrazole-4-carbonyl)amino]benzoic acid?
The InChIKey is WYHWZAKEXCDANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3/c27-21(24-17-6-4-5-16(13-17)22(28)29)19-14-26(18-7-2-1-3-8-18)25-20(19)15-9-11-23-12-10-15/h1-14H,(H,24,27)(H,28,29).
What are the key properties of 3-[(1-phenyl-3-pyridin-4-ylpyrazole-4-carbonyl)amino]benzoic acid?
3-[(1-phenyl-3-pyridin-4-ylpyrazole-4-carbonyl)amino]benzoic acid has a molecular weight of 384.40 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-phenyl-3-pyridin-4-ylpyrazole-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 2423896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).