3-propyl-1H-pyrazole

• ChemBase ID: 241628
• Molecular Formular: C6H10N2
• Molecular Mass: 110.157
• Monoisotopic Mass: 110.08439833
• SMILES: n1[nH]ccc1CCC
• Canonical SMILES: CCCc1cc[nH]n1
• InChI: InChI=1S/C6H10N2/c1-2-3-6-4-5-7-8-6/h4-5H,2-3H2,1H3,(H,7,8)
• InChIKey: QBNRQCHCKIIYGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-1H-pyrazole
• IUPAC Traditional name: 3-propyl-1H-pyrazole
• Synonyms: 3-propyl-1H-pyrazole

Database IDs

• MDL Number: MFCD01693435
• PubChem SID: 164297538
• PubChem CID: 201990

CALCULATED PROPERTIES

• Acid pKa: 15.234446
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5527016
• LogD (pH = 7.4): 1.5538893
• Log P: 1.5539045
• Molar Refractivity: 33.5648 cm^3
• Polarizability: 12.5778265 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.568

Product Information

• Purity: 95%