1-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonyl chloride

C10H17ClN2O3S — CID 104648864

IUPAC1-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonyl chloride
SMILESCOCCCCn1nc(C)c(S(=O)(=O)Cl)c1C
InChIInChI=1S/C10H17ClN2O3S/c1-8-10(17(11,14)15)9(2)13(12-8)6-4-5-7-16-3/h4-7H2,1-3H3
InChIKeyZMGYCNHRZICVCW-UHFFFAOYSA-N
MW280.78 g/mol
LogP1.85
Rot. Bonds6

About 1-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonyl chloride

1-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonyl chloride (PubChem CID 104648864) has the molecular formula C10H17ClN2O3S and a molecular weight of 280.78 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonyl chloride
PubChem CID104648864
Molecular FormulaC10H17ClN2O3S
Molecular Weight280.78 g/mol
Exact Mass280.06
IUPAC Name1-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonyl chloride
SMILESCOCCCCn1nc(C)c(S(=O)(=O)Cl)c1C
InChIInChI=1S/C10H17ClN2O3S/c1-8-10(17(11,14)15)9(2)13(12-8)6-4-5-7-16-3/h4-7H2,1-3H3
InChIKeyZMGYCNHRZICVCW-UHFFFAOYSA-N
XLogP1.85
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 51.85
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

1,3,5-trimethyl-1H-pyrazole-4-sulfonyl chloride
CID 2737340
1,3,5-Trimethyl-1H-pyrazole-4-sulfonic acid
CID 3102534
trimethyl-1H-pyrazole-4-sulfonamide
CID 16228087
1-ethyl-3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride
CID 17024786
1-tert-butyl-3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride
CID 43531775
3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonyl chloride
CID 19622858
3,5-dimethyl-1-(2-methylpropyl)-1H-pyrazole-4-sulfonyl chloride
CID 43531726
3,5-dimethyl-1-(propan-2-yl)-1H-pyrazole-4-sulfonyl chloride
CID 54593633
3,5-dimethyl-1-octyl-1H-pyrazole-4-sulfonyl chloride
CID 60912114
1-(2-methoxyethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride
CID 60912374
1-(methoxymethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride
CID 65365020
1-(2-(dimethylamino)ethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride hydrochloride
CID 75480881

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonyl chloride?
The IUPAC name of 1-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonyl chloride (CID 104648864) is 1-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonyl chloride is COCCCCn1nc(C)c(S(=O)(=O)Cl)c1C.
What is the InChIKey of 1-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonyl chloride?
The InChIKey is ZMGYCNHRZICVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2O3S/c1-8-10(17(11,14)15)9(2)13(12-8)6-4-5-7-16-3/h4-7H2,1-3H3.
What are the key properties of 1-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonyl chloride?
1-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonyl chloride has a molecular weight of 280.78 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonyl chloride is sourced from PubChem (CID 104648864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).