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

• ChemBase ID: 236358
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: n1(c(ccn1)N)C(CC)C
• Canonical SMILES: CCC(n1nccc1N)C
• InChI: InChI=1S/C7H13N3/c1-3-6(2)10-7(8)4-5-9-10/h4-6H,3,8H2,1-2H3
• InChIKey: KVXMAIZWDSEADI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3524-19-4
• MDL Number: MFCD06660729
• PubChem SID: 164292268
• PubChem CID: 3762483

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9538584
• LogD (pH = 7.4): 0.95733184
• Log P: 0.9573763
• Molar Refractivity: 52.6065 cm^3
• Polarizability: 15.553733 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30 - 32°C
• Hydrophobicity(logP): 0.839

Product Information

• Purity: 95%