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

• ChemBase ID: 55683
• Molecular Formular: C10H13Cl2N3O
• Molecular Mass: 262.13572
• Monoisotopic Mass: 261.04356741
• SMILES: n1(c(=O)cc([nH]1)CN)c1ccccc1.Cl.Cl
• Canonical SMILES: NCc1[nH]n(c(=O)c1)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C10H11N3O.2ClH/c11-7-8-6-10(14)13(12-8)9-4-2-1-3-5-9;;/h1-6,12H,7,11H2;2*1H
• InChIKey: OLBWWERRVKULCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09790129
• PubChem SID: 162060446
• PubChem CID: 16416077

CALCULATED PROPERTIES

• Acid pKa: 7.6797957
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6422322
• LogD (pH = 7.4): -1.2489854
• Log P: -0.96726257
• 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

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false