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

• ChemBase ID: 250506
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(ncc(c1)CNC)c1ccccc1
• Canonical SMILES: CNCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C11H13N3/c1-12-7-10-8-13-14(9-10)11-5-3-2-4-6-11/h2-6,8-9,12H,7H2,1H3
• InChIKey: SZXULAAYIBSASF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 868552-05-0
• MDL Number: MFCD02656665
• PubChem SID: 164306416
• PubChem CID: 7131170

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4470881
• LogD (pH = 7.4): -0.020158522
• Log P: 1.6174132
• Molar Refractivity: 57.6677 cm^3
• Polarizability: 22.653584 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.564

Product Information

• Purity: 95%