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

• ChemBase ID: 272652
• Molecular Formular: C8H14N2
• Molecular Mass: 138.21016
• Monoisotopic Mass: 138.11569846
• SMILES: n1n(c(cc1C)C)CCC
• Canonical SMILES: CCCn1nc(cc1C)C
• InChI: InChI=1S/C8H14N2/c1-4-5-10-8(3)6-7(2)9-10/h6H,4-5H2,1-3H3
• InChIKey: YEAZWCVKENKOLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08558489
• PubChem SID: 164328562
• PubChem CID: 12644266

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6083046
• LogD (pH = 7.4): 1.6113291
• Log P: 1.6113677
• Molar Refractivity: 53.9752 cm^3
• Polarizability: 16.103369 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.853

Product Information

• Purity: 95%