3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-amine

• ChemBase ID: 307335
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1(c(cc(n1)C)N)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cn1nc(cc1N)C
• InChI: InChI=1S/C12H15N3/c1-9-4-3-5-11(6-9)8-15-12(13)7-10(2)14-15/h3-7H,8,13H2,1-2H3
• InChIKey: NWVYVQFRGXWZOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-amine
• Synonyms: 3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-amine

Database IDs

• CAS Number: 1015845-95-0
• MDL Number: MFCD08457368

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0055642
• LogD (pH = 7.4): 2.0304096
• Log P: 2.0307355
• Molar Refractivity: 73.1604 cm^3
• Polarizability: 23.155403 Å^3
• Polar Surface Area: 43.84 Å^2