1-(4-methoxybutyl)pyrazole-4-sulfonyl chloride

C8H13ClN2O3S — CID 104648863

IUPAC1-(4-methoxybutyl)pyrazole-4-sulfonyl chloride
SMILESCOCCCCn1cc(S(=O)(=O)Cl)cn1
InChIInChI=1S/C8H13ClN2O3S/c1-14-5-3-2-4-11-7-8(6-10-11)15(9,12)13/h6-7H,2-5H2,1H3
InChIKeyKZNDJWUMNHXCJN-UHFFFAOYSA-N
MW252.72 g/mol
LogP1.24
Rot. Bonds6

About 1-(4-methoxybutyl)pyrazole-4-sulfonyl chloride

1-(4-methoxybutyl)pyrazole-4-sulfonyl chloride (PubChem CID 104648863) has the molecular formula C8H13ClN2O3S and a molecular weight of 252.72 g/mol. Its IUPAC name is 1-(4-methoxybutyl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-(4-methoxybutyl)pyrazole-4-sulfonyl chloride
PubChem CID104648863
Molecular FormulaC8H13ClN2O3S
Molecular Weight252.72 g/mol
Exact Mass252.03
IUPAC Name1-(4-methoxybutyl)pyrazole-4-sulfonyl chloride
SMILESCOCCCCn1cc(S(=O)(=O)Cl)cn1
InChIInChI=1S/C8H13ClN2O3S/c1-14-5-3-2-4-11-7-8(6-10-11)15(9,12)13/h6-7H,2-5H2,1H3
InChIKeyKZNDJWUMNHXCJN-UHFFFAOYSA-N
XLogP1.24
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-octylpyrazole-4-sulfonyl chloride
CID 60912236
1-(3-ethoxypropyl)pyrazole-4-sulfonyl chloride
CID 65180837
1-(3-fluoropropyl)pyrazole-4-sulfonyl chloride
CID 81113658
1-[4-(methylamino)-4-oxobutyl]pyrazole-4-sulfonyl chloride
CID 82912626
1-(3-phenylpropyl)pyrazole-4-sulfonyl chloride
CID 60912373
1-(4-cyano-4-methylpentyl)pyrazole-4-sulfonyl chloride
CID 82914187
1-(3-methylbut-3-enyl)pyrazole-4-sulfonyl chloride
CID 114476375
1-(2-propan-2-ylsulfonylethyl)pyrazole-4-sulfonyl chloride
CID 106728488
1-but-3-ynylpyrazole-4-sulfonyl chloride
CID 82911980
1-(3-aminopropyl)-N-[3-(2-methoxyethoxy)propyl]pyrazole-4-sulfonamide
CID 106001877
1-but-2-ynylpyrazole-4-sulfonyl chloride
CID 82911175
2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrazol-4-yl]ethanone
CID 104649580

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutyl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 1-(4-methoxybutyl)pyrazole-4-sulfonyl chloride (CID 104648863) is 1-(4-methoxybutyl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-(4-methoxybutyl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-(4-methoxybutyl)pyrazole-4-sulfonyl chloride is COCCCCn1cc(S(=O)(=O)Cl)cn1.
What is the InChIKey of 1-(4-methoxybutyl)pyrazole-4-sulfonyl chloride?
The InChIKey is KZNDJWUMNHXCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2O3S/c1-14-5-3-2-4-11-7-8(6-10-11)15(9,12)13/h6-7H,2-5H2,1H3.
What are the key properties of 1-(4-methoxybutyl)pyrazole-4-sulfonyl chloride?
1-(4-methoxybutyl)pyrazole-4-sulfonyl chloride has a molecular weight of 252.72 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 104648863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).