5-chloro-1,3-dimethyl-4-(pyrrolidine-1-sulfonyl)-1H-pyrazole

• ChemBase ID: 81255
• Molecular Formular: C9H14ClN3O2S
• Molecular Mass: 263.74436
• Monoisotopic Mass: 263.04952538
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)N1CCCC1
• Canonical SMILES: Cc1nn(c(c1S(=O)(=O)N1CCCC1)Cl)C
• InChI: InChI=1S/C9H14ClN3O2S/c1-7-8(9(10)12(2)11-7)16(14,15)13-5-3-4-6-13/h3-6H2,1-2H3
• InChIKey: ARFYTVRBVNXFRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-dimethyl-4-(pyrrolidine-1-sulfonyl)-1H-pyrazole
• IUPAC Traditional name: 5-chloro-1,3-dimethyl-4-(pyrrolidine-1-sulfonyl)pyrazole
• Synonyms: 5-Chloro-1,3-dimethyl-4-(tetrahydro-1H-pyrrol-1-ylsulphonyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD00113247
• PubChem SID: 162068374
• PubChem CID: 2777128

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.31069347
• LogD (pH = 7.4): 0.3107115
• Log P: 0.31071174
• Molar Refractivity: 73.8511 cm^3
• Polarizability: 24.648684 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant