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

• ChemBase ID: 244866
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c1(cn(nc1)C)c1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)c1cnn(c1)C
• InChI: InChI=1S/C11H13N3/c1-14-8-11(7-13-14)10-4-2-3-9(5-10)6-12/h2-5,7-8H,6,12H2,1H3
• InChIKey: ZGRQVGOBMMJNSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11932705
• PubChem SID: 164300776
• PubChem CID: 61033657

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8056992
• LogD (pH = 7.4): -0.8063407
• Log P: 1.1740997
• Molar Refractivity: 68.571 cm^3
• Polarizability: 23.282915 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 1.097

Product Information

• Purity: 95%