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

• ChemBase ID: 114927
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(cc(n[nH]1)c1c(C)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1)c1ccccc1C
• InChI: InChI=1S/C12H12N2O2/c1-8-5-3-4-6-9(8)10-7-11(14-13-10)12(15)16-2/h3-7H,1-2H3,(H,13,14)
• InChIKey: DHOPUVISAVYJOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11840233
• PubChem SID: 162101100
• PubChem CID: 45496286

CALCULATED PROPERTIES

• Acid pKa: 8.58629
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7470498
• LogD (pH = 7.4): 2.7206974
• Log P: 2.747405
• Molar Refractivity: 61.4536 cm^3
• Polarizability: 24.281593 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.658

Product Information

• Purity: 95+%