5-methyl-1-[(2-methylphenyl)methyl]-1H-pyrazol-3-amine

• ChemBase ID: 122268
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1(nc(cc1C)N)Cc1c(C)cccc1
• Canonical SMILES: Nc1cc(n(n1)Cc1ccccc1C)C
• InChI: InChI=1S/C12H15N3/c1-9-5-3-4-6-11(9)8-15-10(2)7-12(13)14-15/h3-7H,8H2,1-2H3,(H2,13,14)
• InChIKey: RDAZSSHJYVWSPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216621
• PubChem CID: 7017840

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5874798
• LogD (pH = 7.4): 2.6038802
• Log P: 2.6040933
• Molar Refractivity: 74.7788 cm^3
• Polarizability: 23.15115 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true