pyridin-3-yl 5-chloro-1,3-dimethyl-1H-pyrazole-4-sulfonate

• ChemBase ID: 81260
• Molecular Formular: C10H10ClN3O3S
• Molecular Mass: 287.7227
• Monoisotopic Mass: 287.01313988
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)Oc1cccnc1
• Canonical SMILES: Cc1nn(c(c1S(=O)(=O)Oc1cccnc1)Cl)C
• InChI: InChI=1S/C10H10ClN3O3S/c1-7-9(10(11)14(2)13-7)18(15,16)17-8-4-3-5-12-6-8/h3-6H,1-2H3
• InChIKey: XXGBIXDXIBXRIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-3-yl 5-chloro-1,3-dimethyl-1H-pyrazole-4-sulfonate
• IUPAC Traditional name: pyridin-3-yl 5-chloro-1,3-dimethylpyrazole-4-sulfonate
• Synonyms: 3-pyridyl 5-chloro-1,3-dimethyl-1H-pyrazole-4-sulphonate

Database IDs

• MDL Number: MFCD00120995
• PubChem SID: 162068379
• PubChem CID: 2777133

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.84633523
• LogD (pH = 7.4): 0.85062975
• Log P: 0.8506848
• Molar Refractivity: 77.0843 cm^3
• Polarizability: 26.262278 Å^3
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true