[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone

C22H21F3N2O4S — CID 54344025

IUPAC[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone
SMILESCc1cc(C(=O)c2cnn(C)c2OCc2ccccc2)c(C(F)(F)F)c(C)c1S(C)(=O)=O
InChIInChI=1S/C22H21F3N2O4S/c1-13-10-16(18(22(23,24)25)14(2)20(13)32(4,29)30)19(28)17-11-26-27(3)21(17)31-12-15-8-6-5-7-9-15/h5-11H,12H2,1-4H3
InChIKeyUAZWDUBCDONOHY-UHFFFAOYSA-N
MW466.48 g/mol
LogP4.27
Rot. Bonds6

About [3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone

[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone (PubChem CID 54344025) has the molecular formula C22H21F3N2O4S and a molecular weight of 466.48 g/mol. Its IUPAC name is [3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone.

Molecular Properties

Compound Name[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone
PubChem CID54344025
Molecular FormulaC22H21F3N2O4S
Molecular Weight466.48 g/mol
Exact Mass466.12
IUPAC Name[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone
SMILESCc1cc(C(=O)c2cnn(C)c2OCc2ccccc2)c(C(F)(F)F)c(C)c1S(C)(=O)=O
InChIInChI=1S/C22H21F3N2O4S/c1-13-10-16(18(22(23,24)25)14(2)20(13)32(4,29)30)19(28)17-11-26-27(3)21(17)31-12-15-8-6-5-7-9-15/h5-11H,12H2,1-4H3
InChIKeyUAZWDUBCDONOHY-UHFFFAOYSA-N
XLogP4.27
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone 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 [3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone?
The IUPAC name of [3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone (CID 54344025) is [3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone.
What is the SMILES notation for [3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone?
The canonical SMILES for [3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone is Cc1cc(C(=O)c2cnn(C)c2OCc2ccccc2)c(C(F)(F)F)c(C)c1S(C)(=O)=O.
What is the InChIKey of [3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone?
The InChIKey is UAZWDUBCDONOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4S/c1-13-10-16(18(22(23,24)25)14(2)20(13)32(4,29)30)19(28)17-11-26-27(3)21(17)31-12-15-8-6-5-7-9-15/h5-11H,12H2,1-4H3.
What are the key properties of [3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone?
[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone has a molecular weight of 466.48 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone is sourced from PubChem (CID 54344025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).