4-chloro-3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazole

C12H13ClN2O2S — CID 6462811

IUPAC4-chloro-3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazole
SMILESCc1ccc(S(=O)(=O)n2nc(C)c(Cl)c2C)cc1
InChIInChI=1S/C12H13ClN2O2S/c1-8-4-6-11(7-5-8)18(16,17)15-10(3)12(13)9(2)14-15/h4-7H,1-3H3
InChIKeyYVGDBDUTTKRPNJ-UHFFFAOYSA-N
MW284.77 g/mol
LogP2.70
Rot. Bonds2

About 4-chloro-3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazole

4-chloro-3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazole (PubChem CID 6462811) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 4-chloro-3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazole.

Molecular Properties

Compound Name4-chloro-3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazole
PubChem CID6462811
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name4-chloro-3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazole
SMILESCc1ccc(S(=O)(=O)n2nc(C)c(Cl)c2C)cc1
InChIInChI=1S/C12H13ClN2O2S/c1-8-4-6-11(7-5-8)18(16,17)15-10(3)12(13)9(2)14-15/h4-7H,1-3H3
InChIKeyYVGDBDUTTKRPNJ-UHFFFAOYSA-N
XLogP2.70
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazole?
The IUPAC name of 4-chloro-3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazole (CID 6462811) is 4-chloro-3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazole.
What is the SMILES notation for 4-chloro-3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazole?
The canonical SMILES for 4-chloro-3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazole is Cc1ccc(S(=O)(=O)n2nc(C)c(Cl)c2C)cc1.
What is the InChIKey of 4-chloro-3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazole?
The InChIKey is YVGDBDUTTKRPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c1-8-4-6-11(7-5-8)18(16,17)15-10(3)12(13)9(2)14-15/h4-7H,1-3H3.
What are the key properties of 4-chloro-3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazole?
4-chloro-3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazole has a molecular weight of 284.77 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazole is sourced from PubChem (CID 6462811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).