3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid

C16H12ClN3O2 — CID 24786705

IUPAC3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid
SMILESNc1cc(-c2ccc(Cl)cc2)nn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C16H12ClN3O2/c17-12-6-4-10(5-7-12)14-9-15(18)20(19-14)13-3-1-2-11(8-13)16(21)22/h1-9H,18H2,(H,21,22)
InChIKeyGDISWRKBSDFFLL-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.47
Rot. Bonds3

About 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid

3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid (PubChem CID 24786705) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid
PubChem CID24786705
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC Name3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid
SMILESNc1cc(-c2ccc(Cl)cc2)nn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C16H12ClN3O2/c17-12-6-4-10(5-7-12)14-9-15(18)20(19-14)13-3-1-2-11(8-13)16(21)22/h1-9H,18H2,(H,21,22)
InChIKeyGDISWRKBSDFFLL-UHFFFAOYSA-N
XLogP3.47
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzene-1,3-dicarboxylic acid;1-phenyl-3-pyridin-3-ylpyrazol-5-amine
CID 174704828
4-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 44763083
5-amino-1-(3-chlorophenyl)pyrazole-3-carboxylic acid
CID 82116964
3-(3,5-dichlorophenyl)-1-phenylpyrazol-5-amine
CID 43336748
3-[3-(4-chlorophenyl)-5-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid
CID 177237121
3-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid
CID 177237124
2-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]acetic acid
CID 55170882
4-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-N-(2-phenoxyethyl)benzamide
CID 44763130
3-(4-iodophenyl)-1-phenylpyrazol-5-amine
CID 43336728
3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzoic acid
CID 45408122
1-(3-bromophenyl)-3-(4-bromophenyl)pyrazol-5-amine
CID 43542754
3-(3-chloro-4-methylphenyl)-1-phenylpyrazol-5-amine
CID 63195160

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid (CID 24786705) is 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid is Nc1cc(-c2ccc(Cl)cc2)nn1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid?
The InChIKey is GDISWRKBSDFFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2/c17-12-6-4-10(5-7-12)14-9-15(18)20(19-14)13-3-1-2-11(8-13)16(21)22/h1-9H,18H2,(H,21,22).
What are the key properties of 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid?
3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid has a molecular weight of 313.74 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 24786705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).