5-chloro-1,3-dimethyl-1H-pyrazole-4-sulfonohydrazide

• ChemBase ID: 81287
• Molecular Formular: C5H9ClN4O2S
• Molecular Mass: 224.66856
• Monoisotopic Mass: 224.01347423
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)NN
• Canonical SMILES: NNS(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C5H9ClN4O2S/c1-3-4(13(11,12)9-7)5(6)10(2)8-3/h9H,7H2,1-2H3
• InChIKey: BYXRCFNHMPQUNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-dimethyl-1H-pyrazole-4-sulfonohydrazide
• IUPAC Traditional name: 5-chloro-1,3-dimethylpyrazole-4-sulfonohydrazide
• Synonyms: 5-chloro-1,3-dimethyl-1H-pyrazole-4-sulphonohydrazide

Database IDs

• MDL Number: MFCD00121035
• PubChem SID: 162068406
• PubChem CID: 2777158

CALCULATED PROPERTIES

• Acid pKa: 7.87895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.82633865
• LogD (pH = 7.4): -0.39684007
• Log P: -0.83891356
• Molar Refractivity: 61.0008 cm^3
• Polarizability: 19.524714 Å^3
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true