4-(3-chlorophenyl)-5-(methoxymethyl)-3-methyl-1H-pyrazole

• ChemBase ID: 554988
• Molecular Formular: C12H13ClN2O
• Molecular Mass: 236.69742
• Monoisotopic Mass: 236.07164073
• SMILES: c1(c([nH]nc1C)COC)c1cc(Cl)ccc1
• Canonical SMILES: COCc1[nH]nc(c1c1cccc(c1)Cl)C
• InChI: InChI=1S/C12H13ClN2O/c1-8-12(11(7-16-2)15-14-8)9-4-3-5-10(13)6-9/h3-6H,7H2,1-2H3,(H,14,15)
• InChIKey: RGVIAPAMSRFGGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.490756
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.455332
• LogD (pH = 7.4): 2.4558413
• Log P: 2.455848
• Molar Refractivity: 65.7225 cm^3
• Polarizability: 26.079144 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.04
• LOG S: -3.52
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3