1-(4-chlorophenyl)sulfonyl-3,4,5-trimethylpyrazole

C12H13ClN2O2S — CID 6463478

IUPAC1-(4-chlorophenyl)sulfonyl-3,4,5-trimethylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1C
InChIInChI=1S/C12H13ClN2O2S/c1-8-9(2)14-15(10(8)3)18(16,17)12-6-4-11(13)5-7-12/h4-7H,1-3H3
InChIKeyKEWIYRZSNOFJLB-UHFFFAOYSA-N
MW284.77 g/mol
LogP2.70
Rot. Bonds2

About 1-(4-chlorophenyl)sulfonyl-3,4,5-trimethylpyrazole

1-(4-chlorophenyl)sulfonyl-3,4,5-trimethylpyrazole (PubChem CID 6463478) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-3,4,5-trimethylpyrazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-3,4,5-trimethylpyrazole
PubChem CID6463478
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name1-(4-chlorophenyl)sulfonyl-3,4,5-trimethylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1C
InChIInChI=1S/C12H13ClN2O2S/c1-8-9(2)14-15(10(8)3)18(16,17)12-6-4-11(13)5-7-12/h4-7H,1-3H3
InChIKeyKEWIYRZSNOFJLB-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 1-(4-chlorophenyl)sulfonyl-3,4,5-trimethylpyrazole?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-3,4,5-trimethylpyrazole (CID 6463478) is 1-(4-chlorophenyl)sulfonyl-3,4,5-trimethylpyrazole.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-3,4,5-trimethylpyrazole?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-3,4,5-trimethylpyrazole is Cc1nn(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1C.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-3,4,5-trimethylpyrazole?
The InChIKey is KEWIYRZSNOFJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c1-8-9(2)14-15(10(8)3)18(16,17)12-6-4-11(13)5-7-12/h4-7H,1-3H3.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-3,4,5-trimethylpyrazole?
1-(4-chlorophenyl)sulfonyl-3,4,5-trimethylpyrazole 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 1-(4-chlorophenyl)sulfonyl-3,4,5-trimethylpyrazole is sourced from PubChem (CID 6463478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).