5-methyl-3-(2-methylsulfonylethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride

C8H12ClN3O5S2 — CID 65370769

IUPAC5-methyl-3-(2-methylsulfonylethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
SMILESCc1[nH]nc(C(=O)NCCS(C)(=O)=O)c1S(=O)(=O)Cl
InChIInChI=1S/C8H12ClN3O5S2/c1-5-7(19(9,16)17)6(12-11-5)8(13)10-3-4-18(2,14)15/h3-4H2,1-2H3,(H,10,13)(H,11,12)
InChIKeyDKEMFBFMEFZNAM-UHFFFAOYSA-N
MW329.79 g/mol
LogP-0.58
Rot. Bonds5

About 5-methyl-3-(2-methylsulfonylethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride

5-methyl-3-(2-methylsulfonylethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride (PubChem CID 65370769) has the molecular formula C8H12ClN3O5S2 and a molecular weight of 329.79 g/mol. Its IUPAC name is 5-methyl-3-(2-methylsulfonylethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name5-methyl-3-(2-methylsulfonylethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
PubChem CID65370769
Molecular FormulaC8H12ClN3O5S2
Molecular Weight329.79 g/mol
Exact Mass328.99
IUPAC Name5-methyl-3-(2-methylsulfonylethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
SMILESCc1[nH]nc(C(=O)NCCS(C)(=O)=O)c1S(=O)(=O)Cl
InChIInChI=1S/C8H12ClN3O5S2/c1-5-7(19(9,16)17)6(12-11-5)8(13)10-3-4-18(2,14)15/h3-4H2,1-2H3,(H,10,13)(H,11,12)
InChIKeyDKEMFBFMEFZNAM-UHFFFAOYSA-N
XLogP-0.58
TPSA126.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2-methylsulfonylethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
The IUPAC name of 5-methyl-3-(2-methylsulfonylethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride (CID 65370769) is 5-methyl-3-(2-methylsulfonylethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 5-methyl-3-(2-methylsulfonylethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
The canonical SMILES for 5-methyl-3-(2-methylsulfonylethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride is Cc1[nH]nc(C(=O)NCCS(C)(=O)=O)c1S(=O)(=O)Cl.
What is the InChIKey of 5-methyl-3-(2-methylsulfonylethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
The InChIKey is DKEMFBFMEFZNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O5S2/c1-5-7(19(9,16)17)6(12-11-5)8(13)10-3-4-18(2,14)15/h3-4H2,1-2H3,(H,10,13)(H,11,12).
What are the key properties of 5-methyl-3-(2-methylsulfonylethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
5-methyl-3-(2-methylsulfonylethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride has a molecular weight of 329.79 g/mol, XLogP of -0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-methylsulfonylethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 65370769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).