1-tert-butyl-3,5-dimethylpyrazole-4-sulfonyl chloride

C9H15ClN2O2S — CID 43531775

IUPAC1-tert-butyl-3,5-dimethylpyrazole-4-sulfonyl chloride
SMILESCc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C9H15ClN2O2S/c1-6-8(15(10,13)14)7(2)12(11-6)9(3,4)5/h1-5H3
InChIKeySYPWLWGKWIMAOE-UHFFFAOYSA-N
MW250.75 g/mol
LogP2.18
Rot. Bonds1

About 1-tert-butyl-3,5-dimethylpyrazole-4-sulfonyl chloride

1-tert-butyl-3,5-dimethylpyrazole-4-sulfonyl chloride (PubChem CID 43531775) has the molecular formula C9H15ClN2O2S and a molecular weight of 250.75 g/mol. Its IUPAC name is 1-tert-butyl-3,5-dimethylpyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-tert-butyl-3,5-dimethylpyrazole-4-sulfonyl chloride
PubChem CID43531775
Molecular FormulaC9H15ClN2O2S
Molecular Weight250.75 g/mol
Exact Mass250.05
IUPAC Name1-tert-butyl-3,5-dimethylpyrazole-4-sulfonyl chloride
SMILESCc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C9H15ClN2O2S/c1-6-8(15(10,13)14)7(2)12(11-6)9(3,4)5/h1-5H3
InChIKeySYPWLWGKWIMAOE-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,5-dimethylpyrazole-4-sulfonyl chloride?
The IUPAC name of 1-tert-butyl-3,5-dimethylpyrazole-4-sulfonyl chloride (CID 43531775) is 1-tert-butyl-3,5-dimethylpyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-tert-butyl-3,5-dimethylpyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-tert-butyl-3,5-dimethylpyrazole-4-sulfonyl chloride is Cc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Cl.
What is the InChIKey of 1-tert-butyl-3,5-dimethylpyrazole-4-sulfonyl chloride?
The InChIKey is SYPWLWGKWIMAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2O2S/c1-6-8(15(10,13)14)7(2)12(11-6)9(3,4)5/h1-5H3.
What are the key properties of 1-tert-butyl-3,5-dimethylpyrazole-4-sulfonyl chloride?
1-tert-butyl-3,5-dimethylpyrazole-4-sulfonyl chloride has a molecular weight of 250.75 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,5-dimethylpyrazole-4-sulfonyl chloride is sourced from PubChem (CID 43531775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).