4-propyl-1H-pyrazole

• ChemBase ID: 71649
• Molecular Formular: C6H10N2
• Molecular Mass: 110.157
• Monoisotopic Mass: 110.08439833
• SMILES: [nH]1cc(cn1)CCC
• Canonical SMILES: CCCc1c[nH]nc1
• InChI: InChI=1S/C6H10N2/c1-2-3-6-4-7-8-5-6/h4-5H,2-3H2,1H3,(H,7,8)
• InChIKey: YAXKXMVDJJMGRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propyl-1H-pyrazole
• IUPAC Traditional name: 4-propyl-1H-pyrazole
• Synonyms: 4-Propyl-1H-pyrazole

Database IDs

• MDL Number: MFCD19982745
• PubChem SID: 162103654
• PubChem CID: 12943708

CALCULATED PROPERTIES

• Acid pKa: 15.671165
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6798176
• LogD (pH = 7.4): 1.6799864
• Log P: 1.6799885
• Molar Refractivity: 33.9886 cm^3
• Polarizability: 12.580176 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT