4-(2-methoxyphenyl)-3-methyl-1H-pyrazole

• ChemBase ID: 81242
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: n1c(c(c[nH]1)c1c(cccc1)OC)C
• Canonical SMILES: COc1ccccc1c1c[nH]nc1C
• InChI: InChI=1S/C11H12N2O/c1-8-10(7-12-13-8)9-5-3-4-6-11(9)14-2/h3-7H,1-2H3,(H,12,13)
• InChIKey: GZVVCGQIGNINSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00179141
• PubChem SID: 162068361
• PubChem CID: 2777110

CALCULATED PROPERTIES

• Acid pKa: 14.967305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8976351
• LogD (pH = 7.4): 1.898345
• Log P: 1.898354
• Molar Refractivity: 55.9363 cm^3
• Polarizability: 22.398043 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true