3,5-dimethyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-4-amine

• ChemBase ID: 26810
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1(nc(c(c1C)N)C)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cn1nc(c(c1C)N)C
• InChI: InChI=1S/C13H17N3/c1-9-5-4-6-12(7-9)8-16-11(3)13(14)10(2)15-16/h4-7H,8,14H2,1-3H3
• InChIKey: JNJJTGBGHKNHDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-4-amine
• IUPAC Traditional name: 3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-amine
• Synonyms: 3,5-Dimethyl-1-(3-methylbenzyl)-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD04967275
• PubChem SID: 160990117
• PubChem CID: 1508615

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1400893
• LogD (pH = 7.4): 2.1409943
• Log P: 2.141006
• Molar Refractivity: 79.0568 cm^3
• Polarizability: 24.922 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false