methyl({[1-methyl-3-(propan-2-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 237559
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: c1(c(nn(c1)C)C(C)C)CNC
• Canonical SMILES: CNCc1cn(nc1C(C)C)C
• InChI: InChI=1S/C9H17N3/c1-7(2)9-8(5-10-3)6-12(4)11-9/h6-7,10H,5H2,1-4H3
• InChIKey: ZQGCZMKSHLRIKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[1-methyl-3-(propan-2-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: [(3-isopropyl-1-methylpyrazol-4-yl)methyl](methyl)amine
• Synonyms: methyl({[1-methyl-3-(propan-2-yl)-1H-pyrazol-4-yl]methyl})amine

Database IDs

• MDL Number: MFCD12048894
• PubChem SID: 164293469
• PubChem CID: 43754899

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7450616
• LogD (pH = 7.4): -0.3468298
• Log P: 1.334347
• Molar Refractivity: 62.0023 cm^3
• Polarizability: 19.547737 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.772

Product Information

• Purity: 95%