3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylic acid

C17H14N2O2 — CID 882303

IUPAC3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylic acid
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)cc1
InChIInChI=1S/C17H14N2O2/c1-12-7-9-13(10-8-12)16-15(17(20)21)11-19(18-16)14-5-3-2-4-6-14/h2-11H,1H3,(H,20,21)
InChIKeyJQKBZECDRHDIIL-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.55
Rot. Bonds3

About 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylic acid

3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylic acid (PubChem CID 882303) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylic acid
PubChem CID882303
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylic acid
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)cc1
InChIInChI=1S/C17H14N2O2/c1-12-7-9-13(10-8-12)16-15(17(20)21)11-19(18-16)14-5-3-2-4-6-14/h2-11H,1H3,(H,20,21)
InChIKeyJQKBZECDRHDIIL-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-(4-methylphenyl)-1-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylic acid (CID 882303) is 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylic acid is Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylic acid?
The InChIKey is JQKBZECDRHDIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-12-7-9-13(10-8-12)16-15(17(20)21)11-19(18-16)14-5-3-2-4-6-14/h2-11H,1H3,(H,20,21).
What are the key properties of 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylic acid?
3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylic 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-methylphenyl)-1-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 882303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).