5-cyano-1-methylpyrazole-4-sulfonyl chloride

C5H4ClN3O2S — CID 162361016

IUPAC5-cyano-1-methylpyrazole-4-sulfonyl chloride
SMILESCn1ncc(S(=O)(=O)Cl)c1C#N
InChIInChI=1S/C5H4ClN3O2S/c1-9-4(2-7)5(3-8-9)12(6,10)11/h3H,1H3
InChIKeyHKXLHCRAHNZKSM-UHFFFAOYSA-N
MW205.63 g/mol
LogP0.22
Rot. Bonds1

About 5-cyano-1-methylpyrazole-4-sulfonyl chloride

5-cyano-1-methylpyrazole-4-sulfonyl chloride (PubChem CID 162361016) has the molecular formula C5H4ClN3O2S and a molecular weight of 205.63 g/mol. Its IUPAC name is 5-cyano-1-methylpyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name5-cyano-1-methylpyrazole-4-sulfonyl chloride
PubChem CID162361016
Molecular FormulaC5H4ClN3O2S
Molecular Weight205.63 g/mol
Exact Mass204.97
IUPAC Name5-cyano-1-methylpyrazole-4-sulfonyl chloride
SMILESCn1ncc(S(=O)(=O)Cl)c1C#N
InChIInChI=1S/C5H4ClN3O2S/c1-9-4(2-7)5(3-8-9)12(6,10)11/h3H,1H3
InChIKeyHKXLHCRAHNZKSM-UHFFFAOYSA-N
XLogP0.22
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.63
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-cyano-1-methylpyrazole-4-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-cyano-1-methylpyrazole-4-sulfonyl chloride?
The IUPAC name of 5-cyano-1-methylpyrazole-4-sulfonyl chloride (CID 162361016) is 5-cyano-1-methylpyrazole-4-sulfonyl chloride.
What is the SMILES notation for 5-cyano-1-methylpyrazole-4-sulfonyl chloride?
The canonical SMILES for 5-cyano-1-methylpyrazole-4-sulfonyl chloride is Cn1ncc(S(=O)(=O)Cl)c1C#N.
What is the InChIKey of 5-cyano-1-methylpyrazole-4-sulfonyl chloride?
The InChIKey is HKXLHCRAHNZKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClN3O2S/c1-9-4(2-7)5(3-8-9)12(6,10)11/h3H,1H3.
What are the key properties of 5-cyano-1-methylpyrazole-4-sulfonyl chloride?
5-cyano-1-methylpyrazole-4-sulfonyl chloride has a molecular weight of 205.63 g/mol, XLogP of 0.22, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-1-methylpyrazole-4-sulfonyl chloride is sourced from PubChem (CID 162361016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).