(1-butyl-3-methyl-1H-pyrazol-4-yl)methanamine

• ChemBase ID: 245496
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: c1(c(nn(c1)CCCC)C)CN
• Canonical SMILES: CCCCn1cc(c(n1)C)CN
• InChI: InChI=1S/C9H17N3/c1-3-4-5-12-7-9(6-10)8(2)11-12/h7H,3-6,10H2,1-2H3
• InChIKey: WERXCMXLYRJFJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-butyl-3-methyl-1H-pyrazol-4-yl)methanamine
• IUPAC Traditional name: (1-butyl-3-methylpyrazol-4-yl)methanamine
• Synonyms: (1-butyl-3-methyl-1H-pyrazol-4-yl)methanamine

Database IDs

• MDL Number: MFCD20311000
• PubChem SID: 164301406
• PubChem CID: 64450213

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9408216
• LogD (pH = 7.4): -0.68010926
• Log P: 0.9821435
• Molar Refractivity: 61.8999 cm^3
• Polarizability: 19.548302 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.015

Product Information

• Purity: 95%