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

• ChemBase ID: 247249
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: n1(nc(cc1C)N)C(CC)C
• Canonical SMILES: CCC(n1nc(cc1C)N)C
• InChI: InChI=1S/C8H15N3/c1-4-6(2)11-7(3)5-8(9)10-11/h5-6H,4H2,1-3H3,(H2,9,10)
• InChIKey: JAECFTRSRXBSGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06805183
• PubChem SID: 164303159
• PubChem CID: 19619852

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.6618823
• Log P: 1.6621041
• Molar Refractivity: 58.8164 cm^3
• Polarizability: 17.310259 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6448234

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 1.108

Product Information

• Purity: 95%