1-(3-methylbut-3-enyl)pyrazole-4-sulfonyl chloride

C8H11ClN2O2S — CID 114476375

IUPAC1-(3-methylbut-3-enyl)pyrazole-4-sulfonyl chloride
SMILESC=C(C)CCn1cc(S(=O)(=O)Cl)cn1
InChIInChI=1S/C8H11ClN2O2S/c1-7(2)3-4-11-6-8(5-10-11)14(9,12)13/h5-6H,1,3-4H2,2H3
InChIKeyGBQFZMGFTSVZBS-UHFFFAOYSA-N
MW234.71 g/mol
LogP1.78
Rot. Bonds4

About 1-(3-methylbut-3-enyl)pyrazole-4-sulfonyl chloride

1-(3-methylbut-3-enyl)pyrazole-4-sulfonyl chloride (PubChem CID 114476375) has the molecular formula C8H11ClN2O2S and a molecular weight of 234.71 g/mol. Its IUPAC name is 1-(3-methylbut-3-enyl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-(3-methylbut-3-enyl)pyrazole-4-sulfonyl chloride
PubChem CID114476375
Molecular FormulaC8H11ClN2O2S
Molecular Weight234.71 g/mol
Exact Mass234.02
IUPAC Name1-(3-methylbut-3-enyl)pyrazole-4-sulfonyl chloride
SMILESC=C(C)CCn1cc(S(=O)(=O)Cl)cn1
InChIInChI=1S/C8H11ClN2O2S/c1-7(2)3-4-11-6-8(5-10-11)14(9,12)13/h5-6H,1,3-4H2,2H3
InChIKeyGBQFZMGFTSVZBS-UHFFFAOYSA-N
XLogP1.78
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.71
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-(methylamino)-4-oxobutyl]pyrazole-4-sulfonyl chloride
CID 82912626
1-octylpyrazole-4-sulfonyl chloride
CID 60912236
1-(3-fluoropropyl)pyrazole-4-sulfonyl chloride
CID 81113658
1-(2-propan-2-ylsulfonylethyl)pyrazole-4-sulfonyl chloride
CID 106728488
1-but-3-ynylpyrazole-4-sulfonyl chloride
CID 82911980
1-(4-methoxybutyl)pyrazole-4-sulfonyl chloride
CID 104648863
1-(3-ethoxypropyl)pyrazole-4-sulfonyl chloride
CID 65180837
1-(3-phenylpropyl)pyrazole-4-sulfonyl chloride
CID 60912373
1-(4-cyano-4-methylpentyl)pyrazole-4-sulfonyl chloride
CID 82914187
1-but-2-ynylpyrazole-4-sulfonyl chloride
CID 82911175
ethyl 1-(3-methylbut-3-enyl)pyrazole-4-carboxylate
CID 114472889
3-[4-(ethylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 43513520

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-3-enyl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 1-(3-methylbut-3-enyl)pyrazole-4-sulfonyl chloride (CID 114476375) is 1-(3-methylbut-3-enyl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-(3-methylbut-3-enyl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-(3-methylbut-3-enyl)pyrazole-4-sulfonyl chloride is C=C(C)CCn1cc(S(=O)(=O)Cl)cn1.
What is the InChIKey of 1-(3-methylbut-3-enyl)pyrazole-4-sulfonyl chloride?
The InChIKey is GBQFZMGFTSVZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O2S/c1-7(2)3-4-11-6-8(5-10-11)14(9,12)13/h5-6H,1,3-4H2,2H3.
What are the key properties of 1-(3-methylbut-3-enyl)pyrazole-4-sulfonyl chloride?
1-(3-methylbut-3-enyl)pyrazole-4-sulfonyl chloride has a molecular weight of 234.71 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-3-enyl)pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 114476375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).