1-phenyl-4,5-dihydro-1H-pyrazol-3-ol

• ChemBase ID: 105450
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: OC1=NN(CC1)c1ccccc1
• Canonical SMILES: OC1=NN(CC1)c1ccccc1
• InChI: InChI=1S/C9H10N2O/c12-9-6-7-11(10-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,12)
• InChIKey: CMCWWLVWPDLCRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-4,5-dihydro-1H-pyrazol-3-ol
• IUPAC Traditional name: phenidone
• Synonyms: 1-PHENYL-3-PYRAZOLIDONE

Database IDs

• CAS Number: 92-43-3
• PubChem SID: 162092126
• PubChem CID: 7090

CALCULATED PROPERTIES

• Acid pKa: 7.1765623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8641433
• LogD (pH = 7.4): 1.4487904
• Log P: 1.8767768
• Molar Refractivity: 56.6138 cm^3
• Polarizability: 17.418623 Å^3
• Polar Surface Area: 35.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02190258

(Phenidone)
Crystalline