4-tert-butylsulfonyl-5-chloro-1,3-dimethylpyrazole

C9H15ClN2O2S — CID 20680840

IUPAC4-tert-butylsulfonyl-5-chloro-1,3-dimethylpyrazole
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C9H15ClN2O2S/c1-6-7(8(10)12(5)11-6)15(13,14)9(2,3)4/h1-5H3
InChIKeyIAIFBTNHEJOSGE-UHFFFAOYSA-N
MW250.75 g/mol
LogP1.95
Rot. Bonds1

About 4-tert-butylsulfonyl-5-chloro-1,3-dimethylpyrazole

4-tert-butylsulfonyl-5-chloro-1,3-dimethylpyrazole (PubChem CID 20680840) has the molecular formula C9H15ClN2O2S and a molecular weight of 250.75 g/mol. Its IUPAC name is 4-tert-butylsulfonyl-5-chloro-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-tert-butylsulfonyl-5-chloro-1,3-dimethylpyrazole
PubChem CID20680840
Molecular FormulaC9H15ClN2O2S
Molecular Weight250.75 g/mol
Exact Mass250.05
IUPAC Name4-tert-butylsulfonyl-5-chloro-1,3-dimethylpyrazole
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C9H15ClN2O2S/c1-6-7(8(10)12(5)11-6)15(13,14)9(2,3)4/h1-5H3
InChIKeyIAIFBTNHEJOSGE-UHFFFAOYSA-N
XLogP1.95
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.75
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-tert-butylsulfonyl-5-chloro-1,3-dimethylpyrazole 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 4-tert-butylsulfonyl-5-chloro-1,3-dimethylpyrazole?
The IUPAC name of 4-tert-butylsulfonyl-5-chloro-1,3-dimethylpyrazole (CID 20680840) is 4-tert-butylsulfonyl-5-chloro-1,3-dimethylpyrazole.
What is the SMILES notation for 4-tert-butylsulfonyl-5-chloro-1,3-dimethylpyrazole?
The canonical SMILES for 4-tert-butylsulfonyl-5-chloro-1,3-dimethylpyrazole is Cc1nn(C)c(Cl)c1S(=O)(=O)C(C)(C)C.
What is the InChIKey of 4-tert-butylsulfonyl-5-chloro-1,3-dimethylpyrazole?
The InChIKey is IAIFBTNHEJOSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2O2S/c1-6-7(8(10)12(5)11-6)15(13,14)9(2,3)4/h1-5H3.
What are the key properties of 4-tert-butylsulfonyl-5-chloro-1,3-dimethylpyrazole?
4-tert-butylsulfonyl-5-chloro-1,3-dimethylpyrazole has a molecular weight of 250.75 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfonyl-5-chloro-1,3-dimethylpyrazole is sourced from PubChem (CID 20680840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).