4-methyl-2-(4-phenylpyrazol-1-yl)benzoic acid

C17H14N2O2 — CID 62770302

IUPAC4-methyl-2-(4-phenylpyrazol-1-yl)benzoic acid
SMILESCc1ccc(C(=O)O)c(-n2cc(-c3ccccc3)cn2)c1
InChIInChI=1S/C17H14N2O2/c1-12-7-8-15(17(20)21)16(9-12)19-11-14(10-18-19)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21)
InChIKeyJCFHHUHWXHTXGV-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.55
Rot. Bonds3

About 4-methyl-2-(4-phenylpyrazol-1-yl)benzoic acid

4-methyl-2-(4-phenylpyrazol-1-yl)benzoic acid (PubChem CID 62770302) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-methyl-2-(4-phenylpyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-methyl-2-(4-phenylpyrazol-1-yl)benzoic acid
PubChem CID62770302
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name4-methyl-2-(4-phenylpyrazol-1-yl)benzoic acid
SMILESCc1ccc(C(=O)O)c(-n2cc(-c3ccccc3)cn2)c1
InChIInChI=1S/C17H14N2O2/c1-12-7-8-15(17(20)21)16(9-12)19-11-14(10-18-19)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21)
InChIKeyJCFHHUHWXHTXGV-UHFFFAOYSA-N
XLogP3.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-(4-nitropyrazol-1-yl)benzoic acid
CID 55107284
5-amino-2-(4-phenylpyrazol-1-yl)benzoic acid
CID 62770813
6-methyl-2-(4-phenylpyrazol-1-yl)pyridine-3-carboxylic acid
CID 62770301
4-amino-3-(4-phenylpyrazol-1-yl)benzoic acid
CID 82778121
3-[4-(4-methylphenyl)pyrazol-1-yl]benzoic acid
CID 11558186
4-methyl-2-(3-methylpyrazol-1-yl)benzoic acid
CID 62702386
2-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]benzoic acid
CID 174825382
4-chloro-2-(4-phenylpyrazol-1-yl)benzenecarbothioamide
CID 63094017
1-[2-fluoro-6-(4-phenylpyrazol-1-yl)phenyl]ethanone
CID 62771681
2-carboxy-5-methylphenolate
CID 54675829
1-[5-(chloromethyl)-2-methylphenyl]-4-phenylpyrazole
CID 105405941
4-methyl-2-(3-nitropyrazol-1-yl)benzoic acid
CID 55107664

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-phenylpyrazol-1-yl)benzoic acid?
The IUPAC name of 4-methyl-2-(4-phenylpyrazol-1-yl)benzoic acid (CID 62770302) is 4-methyl-2-(4-phenylpyrazol-1-yl)benzoic acid.
What is the SMILES notation for 4-methyl-2-(4-phenylpyrazol-1-yl)benzoic acid?
The canonical SMILES for 4-methyl-2-(4-phenylpyrazol-1-yl)benzoic acid is Cc1ccc(C(=O)O)c(-n2cc(-c3ccccc3)cn2)c1.
What is the InChIKey of 4-methyl-2-(4-phenylpyrazol-1-yl)benzoic acid?
The InChIKey is JCFHHUHWXHTXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-12-7-8-15(17(20)21)16(9-12)19-11-14(10-18-19)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21).
What are the key properties of 4-methyl-2-(4-phenylpyrazol-1-yl)benzoic acid?
4-methyl-2-(4-phenylpyrazol-1-yl)benzoic acid has a molecular weight of 278.31 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-phenylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 62770302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).