1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonyl chloride

C6H6ClF3N2O2S — CID 18981663

IUPAC1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonyl chloride
SMILESCc1c(S(=O)(=O)Cl)c(C(F)(F)F)nn1C
InChIInChI=1S/C6H6ClF3N2O2S/c1-3-4(15(7,13)14)5(6(8,9)10)11-12(3)2/h1-2H3
InChIKeySPJVLXRHVVOZDR-UHFFFAOYSA-N
MW262.64 g/mol
LogP1.67
Rot. Bonds1

About 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonyl chloride

1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonyl chloride (PubChem CID 18981663) has the molecular formula C6H6ClF3N2O2S and a molecular weight of 262.64 g/mol. Its IUPAC name is 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonyl chloride
PubChem CID18981663
Molecular FormulaC6H6ClF3N2O2S
Molecular Weight262.64 g/mol
Exact Mass261.98
IUPAC Name1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonyl chloride
SMILESCc1c(S(=O)(=O)Cl)c(C(F)(F)F)nn1C
InChIInChI=1S/C6H6ClF3N2O2S/c1-3-4(15(7,13)14)5(6(8,9)10)11-12(3)2/h1-2H3
InChIKeySPJVLXRHVVOZDR-UHFFFAOYSA-N
XLogP1.67
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.64
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonyl chloride (CID 18981663) is 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonyl chloride is Cc1c(S(=O)(=O)Cl)c(C(F)(F)F)nn1C.
What is the InChIKey of 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonyl chloride?
The InChIKey is SPJVLXRHVVOZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3N2O2S/c1-3-4(15(7,13)14)5(6(8,9)10)11-12(3)2/h1-2H3.
What are the key properties of 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonyl chloride?
1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonyl chloride has a molecular weight of 262.64 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 18981663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).