sodium [(1,3-dimethyl-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene)amino]olate

• ChemBase ID: 86225
• Molecular Formular: C5H6N3NaO2
• Molecular Mass: 163.10981
• Monoisotopic Mass: 163.03577073
• SMILES: N1=C(/C(=N\[O-])/C(=O)N1C)C.[Na+]
• Canonical SMILES: [O-]/N=C/1\C(=NN(C1=O)C)C.[Na+]
• InChI: InChI=1S/C5H7N3O2.Na/c1-3-4(7-10)5(9)8(2)6-3;/h10H,1-2H3;/q;+1/p-1
• InChIKey: IBVRTIXBVDHFTF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium [(1,3-dimethyl-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene)amino]olate
• IUPAC Traditional name: sodium (1,3-dimethyl-5-oxopyrazol-4-ylidene)aminoolate
• Synonyms: sodium 1,3-dimethyl-4-(oxidoimino)-5-oxo-4,5-dihydro-1H-pyrazole

Database IDs

• MDL Number: MFCD00728604
• PubChem SID: 162073341
• PubChem CID: 71299523

CALCULATED PROPERTIES

• Acid pKa: 7.72023
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.23221065
• LogD (pH = 7.4): 0.06589463
• Log P: 0.23480733
• Molar Refractivity: 33.2117 cm^3
• Polarizability: 12.338633 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true