3-tert-butyl-1-pyridin-2-ylpyrazole-5-sulfonyl chloride

C12H14ClN3O2S — CID 55071052

IUPAC3-tert-butyl-1-pyridin-2-ylpyrazole-5-sulfonyl chloride
SMILESCC(C)(C)c1cc(S(=O)(=O)Cl)n(-c2ccccn2)n1
InChIInChI=1S/C12H14ClN3O2S/c1-12(2,3)9-8-11(19(13,17)18)16(15-9)10-6-4-5-7-14-10/h4-8H,1-3H3
InChIKeyXBKXVUALFWWOBH-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.49
Rot. Bonds2

About 3-tert-butyl-1-pyridin-2-ylpyrazole-5-sulfonyl chloride

3-tert-butyl-1-pyridin-2-ylpyrazole-5-sulfonyl chloride (PubChem CID 55071052) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 3-tert-butyl-1-pyridin-2-ylpyrazole-5-sulfonyl chloride.

Molecular Properties

Compound Name3-tert-butyl-1-pyridin-2-ylpyrazole-5-sulfonyl chloride
PubChem CID55071052
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name3-tert-butyl-1-pyridin-2-ylpyrazole-5-sulfonyl chloride
SMILESCC(C)(C)c1cc(S(=O)(=O)Cl)n(-c2ccccn2)n1
InChIInChI=1S/C12H14ClN3O2S/c1-12(2,3)9-8-11(19(13,17)18)16(15-9)10-6-4-5-7-14-10/h4-8H,1-3H3
InChIKeyXBKXVUALFWWOBH-UHFFFAOYSA-N
XLogP2.49
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-tert-butyl-1-pyridin-2-ylpyrazole-5-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-tert-butyl-1-pyridin-2-ylpyrazole-5-sulfonyl chloride?
The IUPAC name of 3-tert-butyl-1-pyridin-2-ylpyrazole-5-sulfonyl chloride (CID 55071052) is 3-tert-butyl-1-pyridin-2-ylpyrazole-5-sulfonyl chloride.
What is the SMILES notation for 3-tert-butyl-1-pyridin-2-ylpyrazole-5-sulfonyl chloride?
The canonical SMILES for 3-tert-butyl-1-pyridin-2-ylpyrazole-5-sulfonyl chloride is CC(C)(C)c1cc(S(=O)(=O)Cl)n(-c2ccccn2)n1.
What is the InChIKey of 3-tert-butyl-1-pyridin-2-ylpyrazole-5-sulfonyl chloride?
The InChIKey is XBKXVUALFWWOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c1-12(2,3)9-8-11(19(13,17)18)16(15-9)10-6-4-5-7-14-10/h4-8H,1-3H3.
What are the key properties of 3-tert-butyl-1-pyridin-2-ylpyrazole-5-sulfonyl chloride?
3-tert-butyl-1-pyridin-2-ylpyrazole-5-sulfonyl chloride has a molecular weight of 299.78 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-pyridin-2-ylpyrazole-5-sulfonyl chloride is sourced from PubChem (CID 55071052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).