3,5-dimethyl-4-propyl-1H-pyrazole

• ChemBase ID: 58987
• Molecular Formular: C8H14N2
• Molecular Mass: 138.21016
• Monoisotopic Mass: 138.11569846
• SMILES: [nH]1c(c(c(n1)C)CCC)C
• Canonical SMILES: CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C8H14N2/c1-4-5-8-6(2)9-10-7(8)3/h4-5H2,1-3H3,(H,9,10)
• InChIKey: CBPLVEKPBMMCPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-propyl-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-4-propyl-1H-pyrazole
• Synonyms: 3,5-Dimethyl-4-propyl-1H-pyrazole

Database IDs

• CAS Number: 81328-51-0
• MDL Number: MFCD00964165
• PubChem SID: 162063750
• PubChem CID: 12933275

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.0071602
• LogD (pH = 7.4): 2.0108724
• Log P: 2.01092
• Molar Refractivity: 43.7298 cm^3
• Polarizability: 16.105898 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.426645
• H Acceptors: 1
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false