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

• ChemBase ID: 143973
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: Cc1c(c(n[nH]1)C)CCCNC
• Canonical SMILES: CNCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C9H17N3/c1-7-9(5-4-6-10-3)8(2)12-11-7/h10H,4-6H2,1-3H3,(H,11,12)
• InChIKey: BNTYGROVQTUQNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amine
• IUPAC Traditional name: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amine
• Synonyms: 3-(3,5-Dimethyl-1H-pyrazol-4-yl)-N-methylpropan-1-amine; 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylpropan-1-amine

Database IDs

• CAS Number: 936939-86-5
• MDL Number: MFCD06804136
• PubChem SID: 162238190
• PubChem CID: 28063294

CALCULATED PROPERTIES

• Acid pKa: 16.41058
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3301017
• LogD (pH = 7.4): -1.7638463
• Log P: 0.89994
• Molar Refractivity: 52.0906 cm^3
• Polarizability: 19.474876 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H17N3

DETAILS

Sigma Aldrich - CBR00245

Other Notes
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Legal Information
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