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

• ChemBase ID: 306681
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(nccc1)c1ccc(cc1)CNC
• Canonical SMILES: CNCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C11H13N3/c1-12-9-10-3-5-11(6-4-10)14-8-2-7-13-14/h2-8,12H,9H2,1H3
• InChIKey: SNGYKMODFWRKIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 866781-88-6
• MDL Number: MFCD03074561

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5789086
• LogD (pH = 7.4): -0.63426113
• Log P: 1.6174132
• Molar Refractivity: 57.6677 cm^3
• Polarizability: 22.65301 Å^3
• Polar Surface Area: 29.85 Å^2