1-butyl-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 30649
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: c1(n(nc(c1)C)CCCC)N
• Canonical SMILES: CCCCn1nc(cc1N)C
• InChI: InChI=1S/C8H15N3/c1-3-4-5-11-8(9)6-7(2)10-11/h6H,3-5,9H2,1-2H3
• InChIKey: QOULOAPGXXMZCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-butyl-5-methylpyrazol-3-amine
• Synonyms: 2-Butyl-5-methyl-2H-pyrazol-3-ylamine; 1-butyl-3-methyl-1H-pyrazol-5-amine

Database IDs

• CAS Number: 3524-35-4
• MDL Number: MFCD06010846
• PubChem SID: 160993956
• PubChem CID: 3158331

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.088852
• LogD (pH = 7.4): 1.1163777
• Log P: 1.1167401
• Molar Refractivity: 57.3802 cm^3
• Polarizability: 17.314941 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false