1-butyl-5-methylpyrazole-4-sulfonyl chloride

C8H13ClN2O2S — CID 19620104

IUPAC1-butyl-5-methylpyrazole-4-sulfonyl chloride
SMILESCCCCn1ncc(S(=O)(=O)Cl)c1C
InChIInChI=1S/C8H13ClN2O2S/c1-3-4-5-11-7(2)8(6-10-11)14(9,12)13/h6H,3-5H2,1-2H3
InChIKeyRZTYZJHPFXIWDS-UHFFFAOYSA-N
MW236.72 g/mol
LogP1.92
Rot. Bonds4

About 1-butyl-5-methylpyrazole-4-sulfonyl chloride

1-butyl-5-methylpyrazole-4-sulfonyl chloride (PubChem CID 19620104) has the molecular formula C8H13ClN2O2S and a molecular weight of 236.72 g/mol. Its IUPAC name is 1-butyl-5-methylpyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-butyl-5-methylpyrazole-4-sulfonyl chloride
PubChem CID19620104
Molecular FormulaC8H13ClN2O2S
Molecular Weight236.72 g/mol
Exact Mass236.04
IUPAC Name1-butyl-5-methylpyrazole-4-sulfonyl chloride
SMILESCCCCn1ncc(S(=O)(=O)Cl)c1C
InChIInChI=1S/C8H13ClN2O2S/c1-3-4-5-11-7(2)8(6-10-11)14(9,12)13/h6H,3-5H2,1-2H3
InChIKeyRZTYZJHPFXIWDS-UHFFFAOYSA-N
XLogP1.92
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.72
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,5-diethylpyrazole-4-sulfonyl chloride
CID 45156551
1-ethyl-5-methyl-N-undecylpyrazole-4-sulfonamide
CID 19681472
5-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride
CID 122171182
1-hexyl-5-methylpyrazole-4-carbaldehyde
CID 139674807
1-ethyl-5-methyl-4-propan-2-ylsulfonylpyrazole
CID 135209476
1-ethyl-5-methyl-N-octan-2-ylpyrazole-4-sulfonamide
CID 19684235
1-ethyl-5-methyl-N-(2-methylbutan-2-yl)pyrazole-4-sulfonamide
CID 19682093
1-octylpyrazole-4-sulfonyl chloride
CID 60912236
4,5-dibromo-2-butylpyridazin-3-one
CID 10828722
2-butyl-4-chloro-5-(pentylamino)pyridazin-3-one
CID 114432168
5-amino-N-butyl-1-propylpyrazole-4-sulfonamide
CID 82459881
1-butyl-5-methyl-N-(pyridin-3-ylmethyl)pyrazol-4-amine
CID 75442665

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-methylpyrazole-4-sulfonyl chloride?
The IUPAC name of 1-butyl-5-methylpyrazole-4-sulfonyl chloride (CID 19620104) is 1-butyl-5-methylpyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-butyl-5-methylpyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-butyl-5-methylpyrazole-4-sulfonyl chloride is CCCCn1ncc(S(=O)(=O)Cl)c1C.
What is the InChIKey of 1-butyl-5-methylpyrazole-4-sulfonyl chloride?
The InChIKey is RZTYZJHPFXIWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2O2S/c1-3-4-5-11-7(2)8(6-10-11)14(9,12)13/h6H,3-5H2,1-2H3.
What are the key properties of 1-butyl-5-methylpyrazole-4-sulfonyl chloride?
1-butyl-5-methylpyrazole-4-sulfonyl chloride has a molecular weight of 236.72 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-methylpyrazole-4-sulfonyl chloride is sourced from PubChem (CID 19620104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).