5-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride

C8H13ClN2O2S — CID 19620107

IUPAC5-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride
SMILESCc1c(S(=O)(=O)Cl)cnn1CC(C)C
InChIInChI=1S/C8H13ClN2O2S/c1-6(2)5-11-7(3)8(4-10-11)14(9,12)13/h4,6H,5H2,1-3H3
InChIKeyNJONIMLYPRNDNV-UHFFFAOYSA-N
MW236.72 g/mol
LogP1.78
Rot. Bonds3

About 5-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride

5-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride (PubChem CID 19620107) has the molecular formula C8H13ClN2O2S and a molecular weight of 236.72 g/mol. Its IUPAC name is 5-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name5-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride
PubChem CID19620107
Molecular FormulaC8H13ClN2O2S
Molecular Weight236.72 g/mol
Exact Mass236.04
IUPAC Name5-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride
SMILESCc1c(S(=O)(=O)Cl)cnn1CC(C)C
InChIInChI=1S/C8H13ClN2O2S/c1-6(2)5-11-7(3)8(4-10-11)14(9,12)13/h4,6H,5H2,1-3H3
InChIKeyNJONIMLYPRNDNV-UHFFFAOYSA-N
XLogP1.78
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.72
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 5-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride (CID 19620107) is 5-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 5-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 5-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride is Cc1c(S(=O)(=O)Cl)cnn1CC(C)C.
What is the InChIKey of 5-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride?
The InChIKey is NJONIMLYPRNDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2O2S/c1-6(2)5-11-7(3)8(4-10-11)14(9,12)13/h4,6H,5H2,1-3H3.
What are the key properties of 5-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride?
5-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride has a molecular weight of 236.72 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 19620107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).