3-[4-(4-methylphenyl)pyrazol-1-yl]benzoic acid

C17H14N2O2 — CID 11558186

IUPAC3-[4-(4-methylphenyl)pyrazol-1-yl]benzoic acid
SMILESCc1ccc(-c2cnn(-c3cccc(C(=O)O)c3)c2)cc1
InChIInChI=1S/C17H14N2O2/c1-12-5-7-13(8-6-12)15-10-18-19(11-15)16-4-2-3-14(9-16)17(20)21/h2-11H,1H3,(H,20,21)
InChIKeyABKCCJHGLONNNG-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.55
Rot. Bonds3

About 3-[4-(4-methylphenyl)pyrazol-1-yl]benzoic acid

3-[4-(4-methylphenyl)pyrazol-1-yl]benzoic acid (PubChem CID 11558186) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[4-(4-methylphenyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(4-methylphenyl)pyrazol-1-yl]benzoic acid
PubChem CID11558186
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name3-[4-(4-methylphenyl)pyrazol-1-yl]benzoic acid
SMILESCc1ccc(-c2cnn(-c3cccc(C(=O)O)c3)c2)cc1
InChIInChI=1S/C17H14N2O2/c1-12-5-7-13(8-6-12)15-10-18-19(11-15)16-4-2-3-14(9-16)17(20)21/h2-11H,1H3,(H,20,21)
InChIKeyABKCCJHGLONNNG-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

3-[4-(2-fluoro-4-methylphenyl)pyrazol-1-yl]benzoic acid
CID 118404797
3-[4-(3-fluoro-4-methylphenyl)pyrazol-1-yl]benzoic acid
CID 118404836
3-(4-chloropyrazol-1-yl)benzoic acid
CID 63942478
3-[1-(3-hydroxyphenyl)pyrazol-4-yl]benzoic acid
CID 67506851
3-(4-fluoropyrazol-1-yl)benzoic acid
CID 135296191
3-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]benzoic acid
CID 58156960
3-(4-propan-2-ylpyrazol-1-yl)benzoic acid
CID 84793615
1-(3-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 18613364
2-methyl-2-[4-(1-phenylpyrazol-4-yl)phenyl]propanoic acid
CID 82039922
6-[1-(4-methylphenyl)pyrazol-4-yl]pyridine-3-carboxylic acid
CID 4236852
(3-methylphenyl)-(1-phenylpyrazol-4-yl)methanone
CID 43340191
3-[4-(diethoxymethyl)pyrazol-1-yl]benzoic acid
CID 16770342

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylphenyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-(4-methylphenyl)pyrazol-1-yl]benzoic acid (CID 11558186) is 3-[4-(4-methylphenyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-(4-methylphenyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-(4-methylphenyl)pyrazol-1-yl]benzoic acid is Cc1ccc(-c2cnn(-c3cccc(C(=O)O)c3)c2)cc1.
What is the InChIKey of 3-[4-(4-methylphenyl)pyrazol-1-yl]benzoic acid?
The InChIKey is ABKCCJHGLONNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-12-5-7-13(8-6-12)15-10-18-19(11-15)16-4-2-3-14(9-16)17(20)21/h2-11H,1H3,(H,20,21).
What are the key properties of 3-[4-(4-methylphenyl)pyrazol-1-yl]benzoic acid?
3-[4-(4-methylphenyl)pyrazol-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 3-[4-(4-methylphenyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 11558186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).