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

• ChemBase ID: 31949
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(ncc(c1)C)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)n1ncc(c1)C
• InChI: InChI=1S/C11H13N3/c1-9-7-13-14(8-9)11-4-2-10(6-12)3-5-11/h2-5,7-8H,6,12H2,1H3
• InChIKey: JCFUZNSBXRVJMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08699675
• PubChem SID: 160995256
• PubChem CID: 19627296

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -1.2964453
• LogD (pH = 7.4): -0.4154002
• Log P: 1.6982541
• Molar Refractivity: 57.9343 cm^3
• Polarizability: 22.572063 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false