methyl 3-(2-methoxyphenyl)-1H-pyrazole-5-carboxylate

• ChemBase ID: 114970
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1)c1ccccc1OC
• InChI: InChI=1S/C12H12N2O3/c1-16-11-6-4-3-5-8(11)9-7-10(14-13-9)12(15)17-2/h3-7H,1-2H3,(H,13,14)
• InChIKey: OFBUNTJYQCEZJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-methoxyphenyl)-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 5-(2-methoxyphenyl)-2H-pyrazole-3-carboxylate
• Synonyms: methyl 3-(2-methoxyphenyl)-1H-pyrazole-5-carboxylate

Database IDs

• MDL Number: MFCD03761321
• PubChem SID: 162099714
• PubChem CID: 674559

CALCULATED PROPERTIES

• Acid pKa: 8.350775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0757115
• LogD (pH = 7.4): 2.0313945
• Log P: 2.0763123
• Molar Refractivity: 62.8756 cm^3
• Polarizability: 25.035347 Å^3
• Polar Surface Area: 64.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.316

Product Information

• Purity: 95+%