4-(benzenesulfonylmethyl)-3,5-dimethyl-1-(trifluoromethylsulfonyl)pyrazole

C13H13F3N2O4S2 — CID 1488354

IUPAC4-(benzenesulfonylmethyl)-3,5-dimethyl-1-(trifluoromethylsulfonyl)pyrazole
SMILESCc1nn(S(=O)(=O)C(F)(F)F)c(C)c1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H13F3N2O4S2/c1-9-12(8-23(19,20)11-6-4-3-5-7-11)10(2)18(17-9)24(21,22)13(14,15)16/h3-7H,8H2,1-2H3
InChIKeyKWBRAYYUMHMIEX-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.17
Rot. Bonds4

About 4-(benzenesulfonylmethyl)-3,5-dimethyl-1-(trifluoromethylsulfonyl)pyrazole

4-(benzenesulfonylmethyl)-3,5-dimethyl-1-(trifluoromethylsulfonyl)pyrazole (PubChem CID 1488354) has the molecular formula C13H13F3N2O4S2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-3,5-dimethyl-1-(trifluoromethylsulfonyl)pyrazole.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-3,5-dimethyl-1-(trifluoromethylsulfonyl)pyrazole
PubChem CID1488354
Molecular FormulaC13H13F3N2O4S2
Molecular Weight382.39 g/mol
Exact Mass382.03
IUPAC Name4-(benzenesulfonylmethyl)-3,5-dimethyl-1-(trifluoromethylsulfonyl)pyrazole
SMILESCc1nn(S(=O)(=O)C(F)(F)F)c(C)c1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H13F3N2O4S2/c1-9-12(8-23(19,20)11-6-4-3-5-7-11)10(2)18(17-9)24(21,22)13(14,15)16/h3-7H,8H2,1-2H3
InChIKeyKWBRAYYUMHMIEX-UHFFFAOYSA-N
XLogP2.17
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-3,5-dimethyl-1-(trifluoromethylsulfonyl)pyrazole?
The IUPAC name of 4-(benzenesulfonylmethyl)-3,5-dimethyl-1-(trifluoromethylsulfonyl)pyrazole (CID 1488354) is 4-(benzenesulfonylmethyl)-3,5-dimethyl-1-(trifluoromethylsulfonyl)pyrazole.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-3,5-dimethyl-1-(trifluoromethylsulfonyl)pyrazole?
The canonical SMILES for 4-(benzenesulfonylmethyl)-3,5-dimethyl-1-(trifluoromethylsulfonyl)pyrazole is Cc1nn(S(=O)(=O)C(F)(F)F)c(C)c1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonylmethyl)-3,5-dimethyl-1-(trifluoromethylsulfonyl)pyrazole?
The InChIKey is KWBRAYYUMHMIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O4S2/c1-9-12(8-23(19,20)11-6-4-3-5-7-11)10(2)18(17-9)24(21,22)13(14,15)16/h3-7H,8H2,1-2H3.
What are the key properties of 4-(benzenesulfonylmethyl)-3,5-dimethyl-1-(trifluoromethylsulfonyl)pyrazole?
4-(benzenesulfonylmethyl)-3,5-dimethyl-1-(trifluoromethylsulfonyl)pyrazole has a molecular weight of 382.39 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-3,5-dimethyl-1-(trifluoromethylsulfonyl)pyrazole is sourced from PubChem (CID 1488354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).