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

• ChemBase ID: 124442
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1(nc(c(c1C)CNC)C)c1ccccc1
• Canonical SMILES: CNCc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C13H17N3/c1-10-13(9-14-3)11(2)16(15-10)12-7-5-4-6-8-12/h4-8,14H,9H2,1-3H3
• InChIKey: UDAJIVJBHSXIDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl](methyl)amine
• IUPAC Traditional name: [(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl](methyl)amine
• Synonyms: N-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-N-methylamine; 1-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-methylmethanamine

Database IDs

• MDL Number: MFCD02656667
• PubChem SID: 162218795
• PubChem CID: 4961800

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1417025
• LogD (pH = 7.4): 0.2341239
• Log P: 1.9483446
• Molar Refractivity: 67.4089 cm^3
• Polarizability: 26.181324 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.002

Product Information

• Purity: 95%