4,5-dihydro-3H-pyrazole

• ChemBase ID: 129191
• Molecular Formular: C3H6N2
• Molecular Mass: 70.09314
• Monoisotopic Mass: 70.0530982
• SMILES: C1CCN=N1
• Canonical SMILES: C1CN=NC1
• InChI: InChI=1S/C3H6N2/c1-2-4-5-3-1/h1-3H2
• InChIKey: DNXIASIHZYFFRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydro-3H-pyrazole
• IUPAC Traditional name: 4,5-dihydro-3H-pyrazole
• Synonyms: Pyrazoline

Database IDs

• CAS Number: 36118-45-3
• PubChem SID: 162223488
• PubChem CID: 524190
• Wikipedia Title: Pyrazoline

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 0.08373438
• LogD (pH = 7.4): 0.083876416
• Log P: 0.08387823
• Molar Refractivity: 19.6898 cm^3
• Polarizability: 7.2341156 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2