3,5-diethyl-1-(3-methoxy-3-methylbutyl)pyrazole-4-sulfonyl chloride

C13H23ClN2O3S — CID 103036320

IUPAC3,5-diethyl-1-(3-methoxy-3-methylbutyl)pyrazole-4-sulfonyl chloride
SMILESCCc1nn(CCC(C)(C)OC)c(CC)c1S(=O)(=O)Cl
InChIInChI=1S/C13H23ClN2O3S/c1-6-10-12(20(14,17)18)11(7-2)16(15-10)9-8-13(3,4)19-5/h6-9H2,1-5H3
InChIKeyWGQCCPWNVLOCAB-UHFFFAOYSA-N
MW322.86 g/mol
LogP2.75
Rot. Bonds7

About 3,5-diethyl-1-(3-methoxy-3-methylbutyl)pyrazole-4-sulfonyl chloride

3,5-diethyl-1-(3-methoxy-3-methylbutyl)pyrazole-4-sulfonyl chloride (PubChem CID 103036320) has the molecular formula C13H23ClN2O3S and a molecular weight of 322.86 g/mol. Its IUPAC name is 3,5-diethyl-1-(3-methoxy-3-methylbutyl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3,5-diethyl-1-(3-methoxy-3-methylbutyl)pyrazole-4-sulfonyl chloride
PubChem CID103036320
Molecular FormulaC13H23ClN2O3S
Molecular Weight322.86 g/mol
Exact Mass322.11
IUPAC Name3,5-diethyl-1-(3-methoxy-3-methylbutyl)pyrazole-4-sulfonyl chloride
SMILESCCc1nn(CCC(C)(C)OC)c(CC)c1S(=O)(=O)Cl
InChIInChI=1S/C13H23ClN2O3S/c1-6-10-12(20(14,17)18)11(7-2)16(15-10)9-8-13(3,4)19-5/h6-9H2,1-5H3
InChIKeyWGQCCPWNVLOCAB-UHFFFAOYSA-N
XLogP2.75
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.86
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,3-dimethylbutyl)-3,5-diethylpyrazole-4-sulfonyl chloride
CID 82694926
1-[3,5-diethyl-1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]propan-1-amine
CID 103037060
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
3,5-diethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrazole-4-sulfonyl chloride
CID 82914458
3,5-diethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-4-sulfonamide
CID 115943810
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
1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-diethylpyrazole-4-sulfonyl chloride
CID 82914321
1-butyl-3,5-diethylpyrazole-4-sulfonamide
CID 82700722
3,5-diethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole-4-sulfonamide
CID 106735879
5-chloro-3-ethyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride
CID 82918506

Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-1-(3-methoxy-3-methylbutyl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 3,5-diethyl-1-(3-methoxy-3-methylbutyl)pyrazole-4-sulfonyl chloride (CID 103036320) is 3,5-diethyl-1-(3-methoxy-3-methylbutyl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3,5-diethyl-1-(3-methoxy-3-methylbutyl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3,5-diethyl-1-(3-methoxy-3-methylbutyl)pyrazole-4-sulfonyl chloride is CCc1nn(CCC(C)(C)OC)c(CC)c1S(=O)(=O)Cl.
What is the InChIKey of 3,5-diethyl-1-(3-methoxy-3-methylbutyl)pyrazole-4-sulfonyl chloride?
The InChIKey is WGQCCPWNVLOCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2O3S/c1-6-10-12(20(14,17)18)11(7-2)16(15-10)9-8-13(3,4)19-5/h6-9H2,1-5H3.
What are the key properties of 3,5-diethyl-1-(3-methoxy-3-methylbutyl)pyrazole-4-sulfonyl chloride?
3,5-diethyl-1-(3-methoxy-3-methylbutyl)pyrazole-4-sulfonyl chloride has a molecular weight of 322.86 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-1-(3-methoxy-3-methylbutyl)pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 103036320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).