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

C18H20F3N3O5S — CID 54345021

IUPAC[4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl] N,N-dimethylcarbamate
SMILESCc1cc(C(=O)c2cnn(C)c2OC(=O)N(C)C)c(C(F)(F)F)c(C)c1S(C)(=O)=O
InChIInChI=1S/C18H20F3N3O5S/c1-9-7-11(13(18(19,20)21)10(2)15(9)30(6,27)28)14(25)12-8-22-24(5)16(12)29-17(26)23(3)4/h7-8H,1-6H3
InChIKeyUBSKSVFTOIXPGZ-UHFFFAOYSA-N
MW447.44 g/mol
LogP2.75
Rot. Bonds4

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

[4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl] N,N-dimethylcarbamate (PubChem CID 54345021) has the molecular formula C18H20F3N3O5S and a molecular weight of 447.44 g/mol. Its IUPAC name is [4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl] N,N-dimethylcarbamate
PubChem CID54345021
Molecular FormulaC18H20F3N3O5S
Molecular Weight447.44 g/mol
Exact Mass447.11
IUPAC Name[4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl] N,N-dimethylcarbamate
SMILESCc1cc(C(=O)c2cnn(C)c2OC(=O)N(C)C)c(C(F)(F)F)c(C)c1S(C)(=O)=O
InChIInChI=1S/C18H20F3N3O5S/c1-9-7-11(13(18(19,20)21)10(2)15(9)30(6,27)28)14(25)12-8-22-24(5)16(12)29-17(26)23(3)4/h7-8H,1-6H3
InChIKeyUBSKSVFTOIXPGZ-UHFFFAOYSA-N
XLogP2.75
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl] N,N-dimethylcarbamate 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 [4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl] N,N-dimethylcarbamate?
The IUPAC name of [4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl] N,N-dimethylcarbamate (CID 54345021) is [4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl] N,N-dimethylcarbamate?
The canonical SMILES for [4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl] N,N-dimethylcarbamate is Cc1cc(C(=O)c2cnn(C)c2OC(=O)N(C)C)c(C(F)(F)F)c(C)c1S(C)(=O)=O.
What is the InChIKey of [4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl] N,N-dimethylcarbamate?
The InChIKey is UBSKSVFTOIXPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O5S/c1-9-7-11(13(18(19,20)21)10(2)15(9)30(6,27)28)14(25)12-8-22-24(5)16(12)29-17(26)23(3)4/h7-8H,1-6H3.
What are the key properties of [4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl] N,N-dimethylcarbamate?
[4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl] N,N-dimethylcarbamate has a molecular weight of 447.44 g/mol, XLogP of 2.75, 4 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-methylpyrazol-5-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 54345021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).