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

• ChemBase ID: 19293
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: n1n(c(cc1C)C)CCCNC
• Canonical SMILES: CNCCCn1nc(cc1C)C
• InChI: InChI=1S/C9H17N3/c1-8-7-9(2)12(11-8)6-4-5-10-3/h7,10H,4-6H2,1-3H3
• InChIKey: YXVLUSBODIHODU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1007517-99-8
• MDL Number: MFCD08687688
• PubChem SID: 160982600
• PubChem CID: 23006131

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8074858
• LogD (pH = 7.4): -2.3610053
• Log P: 0.42759368
• Molar Refractivity: 62.2924 cm^3
• Polarizability: 19.472399 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C9H17N3

DETAILS

Sigma Aldrich - CBR00481

Other Notes
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Legal Information
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