[1-methyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] 4-(trifluoromethyl)benzoate

C23H21F3N2O5S — CID 54127597

IUPAC[1-methyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] 4-(trifluoromethyl)benzoate
SMILESCc1cc(C(=O)c2cnn(C)c2OC(=O)c2ccc(C(F)(F)F)cc2)c(C)c(C)c1S(C)(=O)=O
InChIInChI=1S/C23H21F3N2O5S/c1-12-10-17(13(2)14(3)20(12)34(5,31)32)19(29)18-11-27-28(4)21(18)33-22(30)15-6-8-16(9-7-15)23(24,25)26/h6-11H,1-5H3
InChIKeyNSBUERFAKSGXAT-UHFFFAOYSA-N
MW494.49 g/mol
LogP4.22
Rot. Bonds5

About [1-methyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] 4-(trifluoromethyl)benzoate

[1-methyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] 4-(trifluoromethyl)benzoate (PubChem CID 54127597) has the molecular formula C23H21F3N2O5S and a molecular weight of 494.49 g/mol. Its IUPAC name is [1-methyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[1-methyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] 4-(trifluoromethyl)benzoate
PubChem CID54127597
Molecular FormulaC23H21F3N2O5S
Molecular Weight494.49 g/mol
Exact Mass494.11
IUPAC Name[1-methyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] 4-(trifluoromethyl)benzoate
SMILESCc1cc(C(=O)c2cnn(C)c2OC(=O)c2ccc(C(F)(F)F)cc2)c(C)c(C)c1S(C)(=O)=O
InChIInChI=1S/C23H21F3N2O5S/c1-12-10-17(13(2)14(3)20(12)34(5,31)32)19(29)18-11-27-28(4)21(18)33-22(30)15-6-8-16(9-7-15)23(24,25)26/h6-11H,1-5H3
InChIKeyNSBUERFAKSGXAT-UHFFFAOYSA-N
XLogP4.22
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Bipyrazone
CID 139322738
[5-[(4-Bromophenyl)methoxy]-1-ethylpyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone
CID 12090277
[1-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]pyrazol-5-yl] cyclohexanecarboxylate
CID 22118446
[1-ethyl-4-(8-fluoro-4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
CID 23363315
[1-Ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 53674733
Methyl 2-[4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl]oxyacetate
CID 53701977
[1-Butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] trifluoromethanesulfonate
CID 53719383
[4-[3,5-Dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl] methyl carbonate
CID 53750140
[3-Methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] 2,2,2-trifluoroacetate
CID 53781695
[1-ethyl-4-[4-(2-fluoroethoxy)-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]pyrazol-5-yl] cyclohexanecarboxylate
CID 53810862
[3,5-Dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(1-ethyl-5-methoxypyrazol-4-yl)methanone
CID 53815814
[1-Butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
CID 53831563

Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [1-methyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] 4-(trifluoromethyl)benzoate (CID 54127597) is [1-methyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [1-methyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [1-methyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] 4-(trifluoromethyl)benzoate is Cc1cc(C(=O)c2cnn(C)c2OC(=O)c2ccc(C(F)(F)F)cc2)c(C)c(C)c1S(C)(=O)=O.
What is the InChIKey of [1-methyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is NSBUERFAKSGXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O5S/c1-12-10-17(13(2)14(3)20(12)34(5,31)32)19(29)18-11-27-28(4)21(18)33-22(30)15-6-8-16(9-7-15)23(24,25)26/h6-11H,1-5H3.
What are the key properties of [1-methyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] 4-(trifluoromethyl)benzoate?
[1-methyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 494.49 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 54127597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).