1-[(4-methylphenyl)methyl]-1H-pyrazol-4-amine

• ChemBase ID: 306423
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(ncc(c1)N)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Cn1ncc(c1)N
• InChI: InChI=1S/C11H13N3/c1-9-2-4-10(5-3-9)7-14-8-11(12)6-13-14/h2-6,8H,7,12H2,1H3
• InChIKey: GNUSWZVMTDHGOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylphenyl)methyl]-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-[(4-methylphenyl)methyl]pyrazol-4-amine
• Synonyms: 1-(4-methylbenzyl)-1H-pyrazol-4-amine

Database IDs

• CAS Number: 1002414-59-6
• MDL Number: MFCD02253995

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8100389
• LogD (pH = 7.4): 1.810074
• Log P: 1.8100744
• Molar Refractivity: 69.3156 cm^3
• Polarizability: 21.394825 Å^3
• Polar Surface Area: 43.84 Å^2