5-chloro-1-(2-cyanoethyl)-3-(methoxymethyl)pyrazole-4-sulfonyl chloride

C8H9Cl2N3O3S — CID 82918720

IUPAC5-chloro-1-(2-cyanoethyl)-3-(methoxymethyl)pyrazole-4-sulfonyl chloride
SMILESCOCc1nn(CCC#N)c(Cl)c1S(=O)(=O)Cl
InChIInChI=1S/C8H9Cl2N3O3S/c1-16-5-6-7(17(10,14)15)8(9)13(12-6)4-2-3-11/h2,4-5H2,1H3
InChIKeyWPIJWMGMFNAOTC-UHFFFAOYSA-N
MW298.15 g/mol
LogP1.52
Rot. Bonds5

About 5-chloro-1-(2-cyanoethyl)-3-(methoxymethyl)pyrazole-4-sulfonyl chloride

5-chloro-1-(2-cyanoethyl)-3-(methoxymethyl)pyrazole-4-sulfonyl chloride (PubChem CID 82918720) has the molecular formula C8H9Cl2N3O3S and a molecular weight of 298.15 g/mol. Its IUPAC name is 5-chloro-1-(2-cyanoethyl)-3-(methoxymethyl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name5-chloro-1-(2-cyanoethyl)-3-(methoxymethyl)pyrazole-4-sulfonyl chloride
PubChem CID82918720
Molecular FormulaC8H9Cl2N3O3S
Molecular Weight298.15 g/mol
Exact Mass296.97
IUPAC Name5-chloro-1-(2-cyanoethyl)-3-(methoxymethyl)pyrazole-4-sulfonyl chloride
SMILESCOCc1nn(CCC#N)c(Cl)c1S(=O)(=O)Cl
InChIInChI=1S/C8H9Cl2N3O3S/c1-16-5-6-7(17(10,14)15)8(9)13(12-6)4-2-3-11/h2,4-5H2,1H3
InChIKeyWPIJWMGMFNAOTC-UHFFFAOYSA-N
XLogP1.52
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2-cyanoethyl)-3-(methoxymethyl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 5-chloro-1-(2-cyanoethyl)-3-(methoxymethyl)pyrazole-4-sulfonyl chloride (CID 82918720) is 5-chloro-1-(2-cyanoethyl)-3-(methoxymethyl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 5-chloro-1-(2-cyanoethyl)-3-(methoxymethyl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 5-chloro-1-(2-cyanoethyl)-3-(methoxymethyl)pyrazole-4-sulfonyl chloride is COCc1nn(CCC#N)c(Cl)c1S(=O)(=O)Cl.
What is the InChIKey of 5-chloro-1-(2-cyanoethyl)-3-(methoxymethyl)pyrazole-4-sulfonyl chloride?
The InChIKey is WPIJWMGMFNAOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2N3O3S/c1-16-5-6-7(17(10,14)15)8(9)13(12-6)4-2-3-11/h2,4-5H2,1H3.
What are the key properties of 5-chloro-1-(2-cyanoethyl)-3-(methoxymethyl)pyrazole-4-sulfonyl chloride?
5-chloro-1-(2-cyanoethyl)-3-(methoxymethyl)pyrazole-4-sulfonyl chloride has a molecular weight of 298.15 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2-cyanoethyl)-3-(methoxymethyl)pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82918720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).