{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amine

• ChemBase ID: 306752
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: n1(ncc(c1)CNC)c1cc(OC)ccc1
• Canonical SMILES: CNCc1cnn(c1)c1cccc(c1)OC
• InChI: InChI=1S/C12H15N3O/c1-13-7-10-8-14-15(9-10)11-4-3-5-12(6-11)16-2/h3-6,8-9,13H,7H2,1-2H3
• InChIKey: ZGPJXPOICQUTNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amine
• IUPAC Traditional name: {[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)amine
• Synonyms: 1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-N-methylmethanamine

Database IDs

• CAS Number: 1015846-14-6
• MDL Number: MFCD09055227

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6047385
• LogD (pH = 7.4): -0.17777042
• Log P: 1.4597418
• Molar Refractivity: 64.1309 cm^3
• Polarizability: 25.140556 Å^3
• Polar Surface Area: 39.08 Å^2