1-methyl-5-(trifluoromethyl)pyrazole-3-sulfonyl chloride

C5H4ClF3N2O2S — CID 122480599

IUPAC1-methyl-5-(trifluoromethyl)pyrazole-3-sulfonyl chloride
SMILESCn1nc(S(=O)(=O)Cl)cc1C(F)(F)F
InChIInChI=1S/C5H4ClF3N2O2S/c1-11-3(5(7,8)9)2-4(10-11)14(6,12)13/h2H,1H3
InChIKeyLGWKBLKTHLCDKM-UHFFFAOYSA-N
MW248.61 g/mol
LogP1.37
Rot. Bonds1

About 1-methyl-5-(trifluoromethyl)pyrazole-3-sulfonyl chloride

1-methyl-5-(trifluoromethyl)pyrazole-3-sulfonyl chloride (PubChem CID 122480599) has the molecular formula C5H4ClF3N2O2S and a molecular weight of 248.61 g/mol. Its IUPAC name is 1-methyl-5-(trifluoromethyl)pyrazole-3-sulfonyl chloride.

Molecular Properties

Compound Name1-methyl-5-(trifluoromethyl)pyrazole-3-sulfonyl chloride
PubChem CID122480599
Molecular FormulaC5H4ClF3N2O2S
Molecular Weight248.61 g/mol
Exact Mass247.96
IUPAC Name1-methyl-5-(trifluoromethyl)pyrazole-3-sulfonyl chloride
SMILESCn1nc(S(=O)(=O)Cl)cc1C(F)(F)F
InChIInChI=1S/C5H4ClF3N2O2S/c1-11-3(5(7,8)9)2-4(10-11)14(6,12)13/h2H,1H3
InChIKeyLGWKBLKTHLCDKM-UHFFFAOYSA-N
XLogP1.37
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.61
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(trifluoromethyl)pyrazole-3-sulfonyl chloride?
The IUPAC name of 1-methyl-5-(trifluoromethyl)pyrazole-3-sulfonyl chloride (CID 122480599) is 1-methyl-5-(trifluoromethyl)pyrazole-3-sulfonyl chloride.
What is the SMILES notation for 1-methyl-5-(trifluoromethyl)pyrazole-3-sulfonyl chloride?
The canonical SMILES for 1-methyl-5-(trifluoromethyl)pyrazole-3-sulfonyl chloride is Cn1nc(S(=O)(=O)Cl)cc1C(F)(F)F.
What is the InChIKey of 1-methyl-5-(trifluoromethyl)pyrazole-3-sulfonyl chloride?
The InChIKey is LGWKBLKTHLCDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF3N2O2S/c1-11-3(5(7,8)9)2-4(10-11)14(6,12)13/h2H,1H3.
What are the key properties of 1-methyl-5-(trifluoromethyl)pyrazole-3-sulfonyl chloride?
1-methyl-5-(trifluoromethyl)pyrazole-3-sulfonyl chloride has a molecular weight of 248.61 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(trifluoromethyl)pyrazole-3-sulfonyl chloride is sourced from PubChem (CID 122480599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).