4-[[3-(3-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid

C23H16ClN3O3 — CID 1287582

IUPAC4-[[3-(3-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H16ClN3O3/c24-17-6-4-5-16(13-17)21-20(14-27(26-21)19-7-2-1-3-8-19)22(28)25-18-11-9-15(10-12-18)23(29)30/h1-14H,(H,25,28)(H,29,30)
InChIKeyDKADWQPHTMCPKV-UHFFFAOYSA-N
MW417.85 g/mol
LogP5.14
Rot. Bonds5

About 4-[[3-(3-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid

4-[[3-(3-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid (PubChem CID 1287582) has the molecular formula C23H16ClN3O3 and a molecular weight of 417.85 g/mol. Its IUPAC name is 4-[[3-(3-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-(3-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
PubChem CID1287582
Molecular FormulaC23H16ClN3O3
Molecular Weight417.85 g/mol
Exact Mass417.09
IUPAC Name4-[[3-(3-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H16ClN3O3/c24-17-6-4-5-16(13-17)21-20(14-27(26-21)19-7-2-1-3-8-19)22(28)25-18-11-9-15(10-12-18)23(29)30/h1-14H,(H,25,28)(H,29,30)
InChIKeyDKADWQPHTMCPKV-UHFFFAOYSA-N
XLogP5.14
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.85
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 2360683
3-(3-chlorophenyl)-N-(2-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 154929741
N-(3-chlorophenyl)-1-phenyl-3-pyridin-4-ylpyrazole-4-carboxamide
CID 166184461
N-(4-acetylphenyl)-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxamide
CID 1068310
N-(4-tert-butylphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 7914296
3-(4-chlorophenyl)-N-[4-(methylcarbamoyl)phenyl]-1-phenylpyrazole-4-carboxamide
CID 26311448
N-(4-acetylphenyl)-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 1288195
3-[[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 1287980
4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid;hydrochloride
CID 2951335
ethyl 4-[(1,3-diphenylpyrazole-4-carbonyl)amino]benzoate
CID 1355724
N-(4-methoxyphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 1217619
N-(3-chlorophenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 151307520

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[3-(3-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid (CID 1287582) is 4-[[3-(3-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-(3-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-(3-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[[3-(3-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
The InChIKey is DKADWQPHTMCPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O3/c24-17-6-4-5-16(13-17)21-20(14-27(26-21)19-7-2-1-3-8-19)22(28)25-18-11-9-15(10-12-18)23(29)30/h1-14H,(H,25,28)(H,29,30).
What are the key properties of 4-[[3-(3-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
4-[[3-(3-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid has a molecular weight of 417.85 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 1287582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).