1-(2-methoxyphenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 143811
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: COc1ccccc1n1cc(cn1)C(=O)O
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)O
• InChI: InChI=1S/C11H10N2O3/c1-16-10-5-3-2-4-9(10)13-7-8(6-12-13)11(14)15/h2-7H,1H3,(H,14,15)
• InChIKey: GETIPSHEOZTBRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-methoxyphenyl)pyrazole-4-carboxylic acid
• Synonyms: 1-(2-Methoxyphenyl)-1H-pyrazole-4-carboxylic acid; 1-(2-methoxyphenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 1015845-77-8
• MDL Number: MFCD05864512
• PubChem SID: 162238028
• PubChem CID: 40428274

CALCULATED PROPERTIES

• Acid pKa: 3.4155033
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.51615036
• LogD (pH = 7.4): -1.8406087
• Log P: 1.5589759
• Molar Refractivity: 58.1391 cm^3
• Polarizability: 22.273687 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H10N2O3

DETAILS

Sigma Aldrich - CBR00571

Other Notes
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Legal Information
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