[3,5-dimethyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]methanamine

• ChemBase ID: 263075
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1(nc(c(c1C)CN)C)c1c(C)cccc1
• Canonical SMILES: NCc1c(C)nn(c1C)c1ccccc1C
• InChI: InChI=1S/C13H17N3/c1-9-6-4-5-7-13(9)16-11(3)12(8-14)10(2)15-16/h4-7H,8,14H2,1-3H3
• InChIKey: KLVWCBVJLFOUFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,5-dimethyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]methanamine
• IUPAC Traditional name: [3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methanamine
• Synonyms: [3,5-dimethyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]methanamine

Database IDs

• MDL Number: MFCD03085814
• PubChem SID: 164318985
• PubChem CID: 818478

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.88885057
• LogD (pH = 7.4): 0.38729006
• Log P: 2.0291855
• Molar Refractivity: 67.6755 cm^3
• Polarizability: 26.10012 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.085

Product Information

• Purity: 95%