(3-methyl-1-phenyl-1H-pyrazol-4-yl)methanamine

• ChemBase ID: 248510
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(nc(c(c1)CN)C)c1ccccc1
• Canonical SMILES: NCc1cn(nc1C)c1ccccc1
• InChI: InChI=1S/C11H13N3/c1-9-10(7-12)8-14(13-9)11-5-3-2-4-6-11/h2-6,8H,7,12H2,1H3
• InChIKey: HEJRZYXYMWIXCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methyl-1-phenyl-1H-pyrazol-4-yl)methanamine
• IUPAC Traditional name: (3-methyl-1-phenylpyrazol-4-yl)methanamine
• Synonyms: (3-methyl-1-phenyl-1H-pyrazol-4-yl)methanamine

Database IDs

• MDL Number: MFCD06660880
• PubChem SID: 164304420
• PubChem CID: 55221808

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5971032
• LogD (pH = 7.4): -0.307381
• Log P: 1.3162029
• Molar Refractivity: 57.4846 cm^3
• Polarizability: 22.570019 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.367

Product Information

• Purity: 95%