3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride

C5H7ClN2O2S — CID 594587

IUPAC3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride
SMILESCc1n[nH]c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C5H7ClN2O2S/c1-3-5(11(6,9)10)4(2)8-7-3/h1-2H3,(H,7,8)
InChIKeyNBGSZCQLPLYKJH-UHFFFAOYSA-N
MW194.64 g/mol
LogP0.95
Rot. Bonds1

About 3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride

3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride (PubChem CID 594587) has the molecular formula C5H7ClN2O2S and a molecular weight of 194.64 g/mol. Its IUPAC name is 3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride
PubChem CID594587
Molecular FormulaC5H7ClN2O2S
Molecular Weight194.64 g/mol
Exact Mass193.99
IUPAC Name3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride
SMILESCc1n[nH]c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C5H7ClN2O2S/c1-3-5(11(6,9)10)4(2)8-7-3/h1-2H3,(H,7,8)
InChIKeyNBGSZCQLPLYKJH-UHFFFAOYSA-N
XLogP0.95
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.64
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride?
The IUPAC name of 3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride (CID 594587) is 3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride is Cc1n[nH]c(C)c1S(=O)(=O)Cl.
What is the InChIKey of 3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride?
The InChIKey is NBGSZCQLPLYKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClN2O2S/c1-3-5(11(6,9)10)4(2)8-7-3/h1-2H3,(H,7,8).
What are the key properties of 3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride?
3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride has a molecular weight of 194.64 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 594587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).