1-(3,3-dimethylbutyl)-3,5-diethylpyrazole-4-sulfonyl chloride

C13H23ClN2O2S — CID 82694926

IUPAC1-(3,3-dimethylbutyl)-3,5-diethylpyrazole-4-sulfonyl chloride
SMILESCCc1nn(CCC(C)(C)C)c(CC)c1S(=O)(=O)Cl
InChIInChI=1S/C13H23ClN2O2S/c1-6-10-12(19(14,17)18)11(7-2)16(15-10)9-8-13(3,4)5/h6-9H2,1-5H3
InChIKeyCTZZPWSNWBBHNW-UHFFFAOYSA-N
MW306.86 g/mol
LogP3.37
Rot. Bonds5

About 1-(3,3-dimethylbutyl)-3,5-diethylpyrazole-4-sulfonyl chloride

1-(3,3-dimethylbutyl)-3,5-diethylpyrazole-4-sulfonyl chloride (PubChem CID 82694926) has the molecular formula C13H23ClN2O2S and a molecular weight of 306.86 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3,5-diethylpyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-3,5-diethylpyrazole-4-sulfonyl chloride
PubChem CID82694926
Molecular FormulaC13H23ClN2O2S
Molecular Weight306.86 g/mol
Exact Mass306.12
IUPAC Name1-(3,3-dimethylbutyl)-3,5-diethylpyrazole-4-sulfonyl chloride
SMILESCCc1nn(CCC(C)(C)C)c(CC)c1S(=O)(=O)Cl
InChIInChI=1S/C13H23ClN2O2S/c1-6-10-12(19(14,17)18)11(7-2)16(15-10)9-8-13(3,4)5/h6-9H2,1-5H3
InChIKeyCTZZPWSNWBBHNW-UHFFFAOYSA-N
XLogP3.37
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.86
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-diethyl-1-(3-methoxy-3-methylbutyl)pyrazole-4-sulfonyl chloride
CID 103036320
3,5-diethyl-1-(3-pyrrolidin-1-ylpropyl)pyrazole-4-sulfonyl chloride
CID 82916570
3,5-diethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazole-4-sulfonyl chloride
CID 82876082
1-[1-(3,3-dimethylbutyl)-3,5-diethylpyrazol-4-yl]ethanol
CID 82697842
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-diethylpyrazole-4-sulfonyl chloride
CID 82915931
3,5-diethyl-1-[(4-methylmorpholin-2-yl)methyl]pyrazole-4-sulfonyl chloride
CID 82912297
3,5-diethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrazole-4-sulfonyl chloride
CID 82914458
1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-diethylpyrazole-4-sulfonyl chloride
CID 82914321
3,5-diethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-4-sulfonamide
CID 115943810
1-[1-(3,3-dimethylbutyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine
CID 82697460
1-butyl-3,5-diethylpyrazole-4-sulfonamide
CID 82700722
3,5-diethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole-4-sulfonamide
CID 106735879

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3,5-diethylpyrazole-4-sulfonyl chloride?
The IUPAC name of 1-(3,3-dimethylbutyl)-3,5-diethylpyrazole-4-sulfonyl chloride (CID 82694926) is 1-(3,3-dimethylbutyl)-3,5-diethylpyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-3,5-diethylpyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-(3,3-dimethylbutyl)-3,5-diethylpyrazole-4-sulfonyl chloride is CCc1nn(CCC(C)(C)C)c(CC)c1S(=O)(=O)Cl.
What is the InChIKey of 1-(3,3-dimethylbutyl)-3,5-diethylpyrazole-4-sulfonyl chloride?
The InChIKey is CTZZPWSNWBBHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2O2S/c1-6-10-12(19(14,17)18)11(7-2)16(15-10)9-8-13(3,4)5/h6-9H2,1-5H3.
What are the key properties of 1-(3,3-dimethylbutyl)-3,5-diethylpyrazole-4-sulfonyl chloride?
1-(3,3-dimethylbutyl)-3,5-diethylpyrazole-4-sulfonyl chloride has a molecular weight of 306.86 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-3,5-diethylpyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82694926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).