1-(3-methylbutyl)-1H-pyrazol-3-amine

• ChemBase ID: 239456
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: n1n(ccc1N)CCC(C)C
• Canonical SMILES: CC(CCn1ccc(n1)N)C
• InChI: InChI=1S/C8H15N3/c1-7(2)3-5-11-6-4-8(9)10-11/h4,6-7H,3,5H2,1-2H3,(H2,9,10)
• InChIKey: BTTKVSKNKAZIDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbutyl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-(3-methylbutyl)pyrazol-3-amine
• Synonyms: 1-(3-methylbutyl)-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD12149362
• PubChem SID: 164295366
• PubChem CID: 60783160

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7709687
• LogD (pH = 7.4): 1.777472
• Log P: 1.7775556
• Molar Refractivity: 58.3975 cm^3
• Polarizability: 17.389324 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.458

Product Information

• Purity: 95%