1-(2-methoxyethyl)-3,5-dimethylpyrazole-4-sulfonyl chloride

C8H13ClN2O3S — CID 60912374

IUPAC1-(2-methoxyethyl)-3,5-dimethylpyrazole-4-sulfonyl chloride
SMILESCOCCn1nc(C)c(S(=O)(=O)Cl)c1C
InChIInChI=1S/C8H13ClN2O3S/c1-6-8(15(9,12)13)7(2)11(10-6)4-5-14-3/h4-5H2,1-3H3
InChIKeyMPAOKWAEHWIBKZ-UHFFFAOYSA-N
MW252.72 g/mol
LogP1.07
Rot. Bonds4

About 1-(2-methoxyethyl)-3,5-dimethylpyrazole-4-sulfonyl chloride

1-(2-methoxyethyl)-3,5-dimethylpyrazole-4-sulfonyl chloride (PubChem CID 60912374) has the molecular formula C8H13ClN2O3S and a molecular weight of 252.72 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3,5-dimethylpyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3,5-dimethylpyrazole-4-sulfonyl chloride
PubChem CID60912374
Molecular FormulaC8H13ClN2O3S
Molecular Weight252.72 g/mol
Exact Mass252.03
IUPAC Name1-(2-methoxyethyl)-3,5-dimethylpyrazole-4-sulfonyl chloride
SMILESCOCCn1nc(C)c(S(=O)(=O)Cl)c1C
InChIInChI=1S/C8H13ClN2O3S/c1-6-8(15(9,12)13)7(2)11(10-6)4-5-14-3/h4-5H2,1-3H3
InChIKeyMPAOKWAEHWIBKZ-UHFFFAOYSA-N
XLogP1.07
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3,5-dimethylpyrazole-4-sulfonyl chloride?
The IUPAC name of 1-(2-methoxyethyl)-3,5-dimethylpyrazole-4-sulfonyl chloride (CID 60912374) is 1-(2-methoxyethyl)-3,5-dimethylpyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-(2-methoxyethyl)-3,5-dimethylpyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-(2-methoxyethyl)-3,5-dimethylpyrazole-4-sulfonyl chloride is COCCn1nc(C)c(S(=O)(=O)Cl)c1C.
What is the InChIKey of 1-(2-methoxyethyl)-3,5-dimethylpyrazole-4-sulfonyl chloride?
The InChIKey is MPAOKWAEHWIBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2O3S/c1-6-8(15(9,12)13)7(2)11(10-6)4-5-14-3/h4-5H2,1-3H3.
What are the key properties of 1-(2-methoxyethyl)-3,5-dimethylpyrazole-4-sulfonyl chloride?
1-(2-methoxyethyl)-3,5-dimethylpyrazole-4-sulfonyl chloride has a molecular weight of 252.72 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3,5-dimethylpyrazole-4-sulfonyl chloride is sourced from PubChem (CID 60912374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).