1-(butan-2-yl)-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 143688
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: CCC(C)n1c(cc(n1)C)N
• Canonical SMILES: CCC(n1nc(cc1N)C)C
• InChI: InChI=1S/C8H15N3/c1-4-7(3)11-8(9)5-6(2)10-11/h5,7H,4,9H2,1-3H3
• InChIKey: HTSBOHCPDGPFAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)-3-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-methyl-2-(sec-butyl)pyrazol-3-amine
• Synonyms: 1-sec-Butyl-3-methyl-1H-pyrazol-5-amine; 1-sec-butyl-3-methyl-1H-pyrazol-5-amine

Database IDs

• CAS Number: 90206-23-8
• MDL Number: MFCD03627810
• PubChem SID: 162237905
• PubChem CID: 19619868

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0626531
• LogD (pH = 7.4): 1.088408
• Log P: 1.0887464
• Molar Refractivity: 57.198 cm^3
• Polarizability: 17.314785 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H15N3

DETAILS

Sigma Aldrich - CBR00522

Other Notes
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Legal Information
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