1,5-dimethyl-4-(methylamino)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one hydrochloride

• ChemBase ID: 55000
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: c1(=O)c(c(n(n1c1ccccc1)C)C)NC.Cl
• Canonical SMILES: CNc1c(C)n(n(c1=O)c1ccccc1)C.Cl
• InChI: InChI=1S/C12H15N3O.ClH/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10;/h4-8,13H,1-3H3;1H
• InChIKey: NNONRTWOIVTAHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-4-(methylamino)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one hydrochloride
• IUPAC Traditional name: noramidopyrine hydrochloride
• Synonyms: 1,5-Dimethyl-4-(methylamino)-2-phenyl-1,2-dihydro-3H-pyrazol-3-one hydrochloride

Database IDs

• CAS Number: 519-98-2
• MDL Number: MFCD16620361
• PubChem SID: 162059763
• PubChem CID: 54759014

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.76752204
• LogD (pH = 7.4): 0.76754665
• Log P: 0.76754695
• Molar Refractivity: 64.8163 cm^3
• Polarizability: 23.869734 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false