5-(aminomethyl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 122356
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1(c(=O)cc([nH]1)CN)c1ccccc1
• Canonical SMILES: NCc1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C10H11N3O/c11-7-8-6-10(14)13(12-8)9-4-2-1-3-5-9/h1-6,12H,7,11H2
• InChIKey: WPZRVEXLOWFLLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-(aminomethyl)-2-phenyl-1H-pyrazol-3-one
• Synonyms: 5-(aminomethyl)-2-phenyl-1H-pyrazol-3(2H)-one

Database IDs

• PubChem SID: 162216709
• PubChem CID: 16394886

CALCULATED PROPERTIES

• Acid pKa: 7.665914
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.591452
• LogD (pH = 7.4): -1.1526212
• Log P: -0.8814075
• Molar Refractivity: 65.3362 cm^3
• Polarizability: 20.577604 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true