1-but-3-ynylpyrazole-4-sulfonyl chloride

C7H7ClN2O2S — CID 82911980

IUPAC1-but-3-ynylpyrazole-4-sulfonyl chloride
SMILESC#CCCn1cc(S(=O)(=O)Cl)cn1
InChIInChI=1S/C7H7ClN2O2S/c1-2-3-4-10-6-7(5-9-10)13(8,11)12/h1,5-6H,3-4H2
InChIKeyXHLFMWKZQFVJAC-UHFFFAOYSA-N
MW218.66 g/mol
LogP0.83
Rot. Bonds3

About 1-but-3-ynylpyrazole-4-sulfonyl chloride

1-but-3-ynylpyrazole-4-sulfonyl chloride (PubChem CID 82911980) has the molecular formula C7H7ClN2O2S and a molecular weight of 218.66 g/mol. Its IUPAC name is 1-but-3-ynylpyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-but-3-ynylpyrazole-4-sulfonyl chloride
PubChem CID82911980
Molecular FormulaC7H7ClN2O2S
Molecular Weight218.66 g/mol
Exact Mass217.99
IUPAC Name1-but-3-ynylpyrazole-4-sulfonyl chloride
SMILESC#CCCn1cc(S(=O)(=O)Cl)cn1
InChIInChI=1S/C7H7ClN2O2S/c1-2-3-4-10-6-7(5-9-10)13(8,11)12/h1,5-6H,3-4H2
InChIKeyXHLFMWKZQFVJAC-UHFFFAOYSA-N
XLogP0.83
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.66
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoropropyl)pyrazole-4-sulfonyl chloride
CID 81113658
1-octylpyrazole-4-sulfonyl chloride
CID 60912236
1-but-2-ynylpyrazole-4-sulfonyl chloride
CID 82911175
1-(3-methylbut-3-enyl)pyrazole-4-sulfonyl chloride
CID 114476375
1-(2-propan-2-ylsulfonylethyl)pyrazole-4-sulfonyl chloride
CID 106728488
1-(4-methoxybutyl)pyrazole-4-sulfonyl chloride
CID 104648863
1-(4-cyano-4-methylpentyl)pyrazole-4-sulfonyl chloride
CID 82914187
1-(3-ethoxypropyl)pyrazole-4-sulfonyl chloride
CID 65180837
1-(3-phenylpropyl)pyrazole-4-sulfonyl chloride
CID 60912373
1-[4-(methylamino)-4-oxobutyl]pyrazole-4-sulfonyl chloride
CID 82912626
(1-but-3-ynylpyrazol-4-yl)methanamine
CID 63644007
1-but-3-ynyl-4-propan-2-ylpyrazole
CID 88570779

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynylpyrazole-4-sulfonyl chloride?
The IUPAC name of 1-but-3-ynylpyrazole-4-sulfonyl chloride (CID 82911980) is 1-but-3-ynylpyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-but-3-ynylpyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-but-3-ynylpyrazole-4-sulfonyl chloride is C#CCCn1cc(S(=O)(=O)Cl)cn1.
What is the InChIKey of 1-but-3-ynylpyrazole-4-sulfonyl chloride?
The InChIKey is XHLFMWKZQFVJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O2S/c1-2-3-4-10-6-7(5-9-10)13(8,11)12/h1,5-6H,3-4H2.
What are the key properties of 1-but-3-ynylpyrazole-4-sulfonyl chloride?
1-but-3-ynylpyrazole-4-sulfonyl chloride has a molecular weight of 218.66 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynylpyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82911980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).