[4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] N,N-dimethylcarbamate

C19H22F3N3O5S — CID 54451419

IUPAC[4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] N,N-dimethylcarbamate
SMILESCCn1ncc(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2C(F)(F)F)c1OC(=O)N(C)C
InChIInChI=1S/C19H22F3N3O5S/c1-7-25-17(30-18(27)24(4)5)13(9-23-25)15(26)12-8-10(2)16(31(6,28)29)11(3)14(12)19(20,21)22/h8-9H,7H2,1-6H3
InChIKeyWVGFGUDFSGUWPS-UHFFFAOYSA-N
MW461.46 g/mol
LogP3.23
Rot. Bonds5

About [4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] N,N-dimethylcarbamate

[4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] N,N-dimethylcarbamate (PubChem CID 54451419) has the molecular formula C19H22F3N3O5S and a molecular weight of 461.46 g/mol. Its IUPAC name is [4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] N,N-dimethylcarbamate
PubChem CID54451419
Molecular FormulaC19H22F3N3O5S
Molecular Weight461.46 g/mol
Exact Mass461.12
IUPAC Name[4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] N,N-dimethylcarbamate
SMILESCCn1ncc(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2C(F)(F)F)c1OC(=O)N(C)C
InChIInChI=1S/C19H22F3N3O5S/c1-7-25-17(30-18(27)24(4)5)13(9-23-25)15(26)12-8-10(2)16(31(6,28)29)11(3)14(12)19(20,21)22/h8-9H,7H2,1-6H3
InChIKeyWVGFGUDFSGUWPS-UHFFFAOYSA-N
XLogP3.23
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] N,N-dimethylcarbamate?
The IUPAC name of [4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] N,N-dimethylcarbamate (CID 54451419) is [4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] N,N-dimethylcarbamate?
The canonical SMILES for [4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] N,N-dimethylcarbamate is CCn1ncc(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2C(F)(F)F)c1OC(=O)N(C)C.
What is the InChIKey of [4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] N,N-dimethylcarbamate?
The InChIKey is WVGFGUDFSGUWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O5S/c1-7-25-17(30-18(27)24(4)5)13(9-23-25)15(26)12-8-10(2)16(31(6,28)29)11(3)14(12)19(20,21)22/h8-9H,7H2,1-6H3.
What are the key properties of [4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] N,N-dimethylcarbamate?
[4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] N,N-dimethylcarbamate has a molecular weight of 461.46 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 54451419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).