3-methyl-1-propan-2-ylpyrazole-4-sulfonyl chloride

C7H11ClN2O2S — CID 19620090

IUPAC3-methyl-1-propan-2-ylpyrazole-4-sulfonyl chloride
SMILESCc1nn(C(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C7H11ClN2O2S/c1-5(2)10-4-7(6(3)9-10)13(8,11)12/h4-5H,1-3H3
InChIKeyOEMNIZAEFGZSJQ-UHFFFAOYSA-N
MW222.70 g/mol
LogP1.70
Rot. Bonds2

About 3-methyl-1-propan-2-ylpyrazole-4-sulfonyl chloride

3-methyl-1-propan-2-ylpyrazole-4-sulfonyl chloride (PubChem CID 19620090) has the molecular formula C7H11ClN2O2S and a molecular weight of 222.70 g/mol. Its IUPAC name is 3-methyl-1-propan-2-ylpyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-methyl-1-propan-2-ylpyrazole-4-sulfonyl chloride
PubChem CID19620090
Molecular FormulaC7H11ClN2O2S
Molecular Weight222.70 g/mol
Exact Mass222.02
IUPAC Name3-methyl-1-propan-2-ylpyrazole-4-sulfonyl chloride
SMILESCc1nn(C(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C7H11ClN2O2S/c1-5(2)10-4-7(6(3)9-10)13(8,11)12/h4-5H,1-3H3
InChIKeyOEMNIZAEFGZSJQ-UHFFFAOYSA-N
XLogP1.70
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.70
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methyl-1-propan-2-ylpyrazole-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 3-methyl-1-propan-2-ylpyrazole-4-sulfonyl chloride?
The IUPAC name of 3-methyl-1-propan-2-ylpyrazole-4-sulfonyl chloride (CID 19620090) is 3-methyl-1-propan-2-ylpyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3-methyl-1-propan-2-ylpyrazole-4-sulfonyl chloride?
The canonical SMILES for 3-methyl-1-propan-2-ylpyrazole-4-sulfonyl chloride is Cc1nn(C(C)C)cc1S(=O)(=O)Cl.
What is the InChIKey of 3-methyl-1-propan-2-ylpyrazole-4-sulfonyl chloride?
The InChIKey is OEMNIZAEFGZSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2O2S/c1-5(2)10-4-7(6(3)9-10)13(8,11)12/h4-5H,1-3H3.
What are the key properties of 3-methyl-1-propan-2-ylpyrazole-4-sulfonyl chloride?
3-methyl-1-propan-2-ylpyrazole-4-sulfonyl chloride has a molecular weight of 222.70 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-propan-2-ylpyrazole-4-sulfonyl chloride is sourced from PubChem (CID 19620090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).