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

C17H14N2O2 — CID 58156745

IUPAC3-[1-(4-methylphenyl)pyrazol-3-yl]benzoic acid
SMILESCc1ccc(-n2ccc(-c3cccc(C(=O)O)c3)n2)cc1
InChIInChI=1S/C17H14N2O2/c1-12-5-7-15(8-6-12)19-10-9-16(18-19)13-3-2-4-14(11-13)17(20)21/h2-11H,1H3,(H,20,21)
InChIKeyGZWNJSGWNXGEDQ-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.55
Rot. Bonds3

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

3-[1-(4-methylphenyl)pyrazol-3-yl]benzoic acid (PubChem CID 58156745) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[1-(4-methylphenyl)pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(4-methylphenyl)pyrazol-3-yl]benzoic acid
PubChem CID58156745
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name3-[1-(4-methylphenyl)pyrazol-3-yl]benzoic acid
SMILESCc1ccc(-n2ccc(-c3cccc(C(=O)O)c3)n2)cc1
InChIInChI=1S/C17H14N2O2/c1-12-5-7-15(8-6-12)19-10-9-16(18-19)13-3-2-4-14(11-13)17(20)21/h2-11H,1H3,(H,20,21)
InChIKeyGZWNJSGWNXGEDQ-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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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylphenyl)pyrazol-3-yl]benzoic acid?
The IUPAC name of 3-[1-(4-methylphenyl)pyrazol-3-yl]benzoic acid (CID 58156745) is 3-[1-(4-methylphenyl)pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-(4-methylphenyl)pyrazol-3-yl]benzoic acid?
The canonical SMILES for 3-[1-(4-methylphenyl)pyrazol-3-yl]benzoic acid is Cc1ccc(-n2ccc(-c3cccc(C(=O)O)c3)n2)cc1.
What is the InChIKey of 3-[1-(4-methylphenyl)pyrazol-3-yl]benzoic acid?
The InChIKey is GZWNJSGWNXGEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-12-5-7-15(8-6-12)19-10-9-16(18-19)13-3-2-4-14(11-13)17(20)21/h2-11H,1H3,(H,20,21).
What are the key properties of 3-[1-(4-methylphenyl)pyrazol-3-yl]benzoic acid?
3-[1-(4-methylphenyl)pyrazol-3-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-[1-(4-methylphenyl)pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 58156745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).