4-(1-methyl-1H-pyrazol-3-yl)benzoic acid

• ChemBase ID: 101133
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1c(ccn1C)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1ccn(n1)C
• InChI: InChI=1S/C11H10N2O2/c1-13-7-6-10(12-13)8-2-4-9(5-3-8)11(14)15/h2-7H,1H3,(H,14,15)
• InChIKey: ZIRNSRSOPMSFDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-pyrazol-3-yl)benzoic acid
• IUPAC Traditional name: 4-(1-methylpyrazol-3-yl)benzoic acid
• Synonyms: 4-(1-methyl-1H-pyrazol-3-yl)benzoic acid

Database IDs

• CAS Number: 915707-39-0
• MDL Number: MFCD09702346
• PubChem SID: 162086744
• PubChem CID: 24229466

CALCULATED PROPERTIES

• Acid pKa: 3.9028645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4840162
• LogD (pH = 7.4): -1.1228622
• Log P: 2.0917645
• Molar Refractivity: 66.9818 cm^3
• Polarizability: 22.166487 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%