1-ethyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole

C19H23F3N2O5S2 — CID 118434418

IUPAC1-ethyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
SMILESCCn1nc(S(C)(=O)=O)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C19H23F3N2O5S2/c1-4-24-15(11-17(23-24)30(3,25)26)16-12-18(2,8-9-29-16)31(27,28)14-7-5-6-13(10-14)19(20,21)22/h5-7,10-11,16H,4,8-9,12H2,1-3H3
InChIKeySNJCJZGYKJIRNI-UHFFFAOYSA-N
MW480.53 g/mol
LogP3.41
Rot. Bonds5

About 1-ethyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole

1-ethyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole (PubChem CID 118434418) has the molecular formula C19H23F3N2O5S2 and a molecular weight of 480.53 g/mol. Its IUPAC name is 1-ethyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole.

Molecular Properties

Compound Name1-ethyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
PubChem CID118434418
Molecular FormulaC19H23F3N2O5S2
Molecular Weight480.53 g/mol
Exact Mass480.10
IUPAC Name1-ethyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
SMILESCCn1nc(S(C)(=O)=O)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C19H23F3N2O5S2/c1-4-24-15(11-17(23-24)30(3,25)26)16-12-18(2,8-9-29-16)31(27,28)14-7-5-6-13(10-14)19(20,21)22/h5-7,10-11,16H,4,8-9,12H2,1-3H3
InChIKeySNJCJZGYKJIRNI-UHFFFAOYSA-N
XLogP3.41
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-ethyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
The IUPAC name of 1-ethyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole (CID 118434418) is 1-ethyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole.
What is the SMILES notation for 1-ethyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
The canonical SMILES for 1-ethyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole is CCn1nc(S(C)(=O)=O)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 1-ethyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
The InChIKey is SNJCJZGYKJIRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O5S2/c1-4-24-15(11-17(23-24)30(3,25)26)16-12-18(2,8-9-29-16)31(27,28)14-7-5-6-13(10-14)19(20,21)22/h5-7,10-11,16H,4,8-9,12H2,1-3H3.
What are the key properties of 1-ethyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
1-ethyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole has a molecular weight of 480.53 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole is sourced from PubChem (CID 118434418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).