5-methyl-1-(3-methylbutyl)-1H-pyrazol-4-amine

• ChemBase ID: 241798
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: n1(ncc(c1C)N)CCC(C)C
• Canonical SMILES: CC(CCn1ncc(c1C)N)C
• InChI: InChI=1S/C9H17N3/c1-7(2)4-5-12-8(3)9(10)6-11-12/h6-7H,4-5,10H2,1-3H3
• InChIKey: FDMHEENSZMXRBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(3-methylbutyl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 5-methyl-1-(3-methylbutyl)pyrazol-4-amine
• Synonyms: 5-methyl-1-(3-methylbutyl)-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD16046375
• PubChem SID: 164297708
• PubChem CID: 61564510

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3825665
• LogD (pH = 7.4): 1.3826582
• Log P: 1.3826593
• Molar Refractivity: 63.2337 cm^3
• Polarizability: 19.160175 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): 1.677

Product Information

• Purity: 95%