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

• ChemBase ID: 17162
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(c2cc(ccc2)OC)cc([nH]n1)C(=O)O
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C11H10N2O3/c1-16-8-4-2-3-7(5-8)9-6-10(11(14)15)13-12-9/h2-6H,1H3,(H,12,13)(H,14,15)
• InChIKey: IEQRHIQFNLEJMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 834868-54-1; 890591-64-7
• MDL Number: MFCD03030186; MFCD04969773; MFCD03030351
• PubChem SID: 160980469
• PubChem CID: 1399024

CALCULATED PROPERTIES

• Acid pKa: 3.1669612
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.57901156
• LogD (pH = 7.4): -1.7208394
• Log P: 1.7304182
• Molar Refractivity: 58.1065 cm^3
• Polarizability: 22.935328 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.091
• Hydrophobicity(logP): 2.594

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%