3-(pentan-3-yl)-1H-pyrazol-5-amine

• ChemBase ID: 279003
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: c1c(n[nH]c1N)C(CC)CC
• Canonical SMILES: CCC(c1cc([nH]n1)N)CC
• InChI: InChI=1S/C8H15N3/c1-3-6(4-2)7-5-8(9)11-10-7/h5-6H,3-4H2,1-2H3,(H3,9,10,11)
• InChIKey: ZKUSMMMJTMQMKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10692133
• PubChem SID: 164334913
• PubChem CID: 12872100

CALCULATED PROPERTIES

• Acid pKa: 14.61835
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.778874
• LogD (pH = 7.4): 1.8015279
• Log P: 1.8018245
• Molar Refractivity: 46.694 cm^3
• Polarizability: 17.395142 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.119

Product Information

• Purity: 95%