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

• ChemBase ID: 114047
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(n(nc(c1)c1cc(OC)ccc1)C)C(=O)O
• Canonical SMILES: COc1cccc(c1)c1cc(n(n1)C)C(=O)O
• InChI: InChI=1S/C12H12N2O3/c1-14-11(12(15)16)7-10(13-14)8-4-3-5-9(6-8)17-2/h3-7H,1-2H3,(H,15,16)
• InChIKey: LGZBFNBUPOZSQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(3-methoxyphenyl)-2-methylpyrazole-3-carboxylic acid
• Synonyms: 3-(3-methoxyphenyl)-1-methyl-1{H}-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD16547404
• PubChem SID: 162099013
• PubChem CID: 812170

CALCULATED PROPERTIES

• Acid pKa: 3.276616
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35561928
• LogD (pH = 7.4): -1.5778501
• Log P: 1.8540944
• Molar Refractivity: 73.3225 cm^3
• Polarizability: 24.698372 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.472

Product Information

• Purity: 95+%