1-(4-methylpentan-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 257146
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: n1(c(ccn1)N)C(CC(C)C)C
• Canonical SMILES: CC(CC(n1nccc1N)C)C
• InChI: InChI=1S/C9H17N3/c1-7(2)6-8(3)12-9(10)4-5-11-12/h4-5,7-8H,6,10H2,1-3H3
• InChIKey: FUJCCCHBIFUABO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpentan-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(4-methylpentan-2-yl)pyrazol-3-amine
• Synonyms: 1-(1,3-dimethylbutyl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD09740703
• PubChem SID: 164313056
• PubChem CID: 16793878

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6854476
• LogD (pH = 7.4): 1.6889197
• Log P: 1.688964
• Molar Refractivity: 61.7561 cm^3
• Polarizability: 19.23737 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 2.106

Product Information

• Purity: 95%