3-(2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 30697
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C11H10N2O3/c1-16-10-5-3-2-4-7(10)8-6-9(11(14)15)13-12-8/h2-6H,1H3,(H,12,13)(H,14,15)
• InChIKey: JGDJDKQYABTXBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid; 5-(2-methoxyphenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(2-methoxyphenyl)-2H-pyrazole-3-carboxylic acid; 5-(2-methoxyphenyl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 3-(2-Methoxyphenyl)-1H-pyrazole-5-carboxylic acid; 5-(2-Methoxy-phenyl)-2H-pyrazole-3-carboxylic acid; 5-(2-methoxyphenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 834868-54-1
• MDL Number: MFCD05170022; MFCD03030186
• PubChem SID: 160994004
• PubChem CID: 1132870

CALCULATED PROPERTIES

• Acid pKa: 3.1650739
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.27523935
• LogD (pH = 7.4): -1.6489371
• Log P: 1.7304182
• Molar Refractivity: 58.1065 cm^3
• Polarizability: 22.942945 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.052
• Hydrophobicity(logP): 2.034

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%