methyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate

• ChemBase ID: 113709
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)OC
• InChI: InChI=1S/C12H12N2O3/c1-16-9-5-3-8(4-6-9)10-7-11(14-13-10)12(15)17-2/h3-7H,1-2H3,(H,13,14)
• InChIKey: FJNMXQMHEIWMQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 5-(4-methoxyphenyl)-2H-pyrazole-3-carboxylate
• Synonyms: methyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate

Database IDs

• MDL Number: MFCD05668058
• PubChem SID: 162098450
• PubChem CID: 1243311

CALCULATED PROPERTIES

• Acid pKa: 8.627619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0759878
• LogD (pH = 7.4): 2.051959
• Log P: 2.0763123
• Molar Refractivity: 62.8756 cm^3
• Polarizability: 25.027817 Å^3
• Polar Surface Area: 64.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.318

Product Information

• Purity: 95+%