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

• ChemBase ID: 77490
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1c(cc(n1c1ccc(cc1)CNC)C)C
• Canonical SMILES: CNCc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C13H17N3/c1-10-8-11(2)16(15-10)13-6-4-12(5-7-13)9-14-3/h4-8,14H,9H2,1-3H3
• InChIKey: WVGUCDIRMDWHNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)amine
• IUPAC Traditional name: {[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}(methyl)amine
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methylbenzylamine; 3,5-Dimethyl-1-{4-[(methylamino)methyl]phenyl}-1H-pyrazole; 1-[4-(3,5-Dimethyl-1H-pyrazol-1-yl)phenyl]-N-methylmethylamine; 4-(3,5-Dimethyl-1H-pyrazol-1-yl)-N-methylbenzylamine 95%

Database IDs

• CAS Number: 937796-07-1
• MDL Number: MFCD08572134
• PubChem SID: 162042362
• PubChem CID: 16640535

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2496204
• LogD (pH = 7.4): -0.30844587
• Log P: 1.9483446
• Molar Refractivity: 67.4089 cm^3
• Polarizability: 26.180515 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%