[1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate

C20H19F3N4O5S — CID 139322738

IUPAC[1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate
SMILESCc1nn(C)cc1C(=O)Oc1c(C(=O)c2ccc(C(F)(F)F)cc2S(C)(=O)=O)c(C)nn1C
InChIInChI=1S/C20H19F3N4O5S/c1-10-14(9-26(3)24-10)19(29)32-18-16(11(2)25-27(18)4)17(28)13-7-6-12(20(21,22)23)8-15(13)33(5,30)31/h6-9H,1-5H3
InChIKeyLALGZGDVRILFNW-UHFFFAOYSA-N
MW484.46 g/mol
LogP2.64
Rot. Bonds5

About [1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate

[1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate (PubChem CID 139322738) has the molecular formula C20H19F3N4O5S and a molecular weight of 484.46 g/mol. Its IUPAC name is [1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate
PubChem CID139322738
Molecular FormulaC20H19F3N4O5S
Molecular Weight484.46 g/mol
Exact Mass484.10
IUPAC Name[1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate
SMILESCc1nn(C)cc1C(=O)Oc1c(C(=O)c2ccc(C(F)(F)F)cc2S(C)(=O)=O)c(C)nn1C
InChIInChI=1S/C20H19F3N4O5S/c1-10-14(9-26(3)24-10)19(29)32-18-16(11(2)25-27(18)4)17(28)13-7-6-12(20(21,22)23)8-15(13)33(5,30)31/h6-9H,1-5H3
InChIKeyLALGZGDVRILFNW-UHFFFAOYSA-N
XLogP2.64
TPSA113.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

Fenpyrazone
CID 139509774
[5-(2-Chloroprop-2-enoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 19599103
(3-Cyclopropyl-1-methyl-5-phenylmethoxypyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 19599107
(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone;3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 44219706
[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-Butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
CID 53831563
[1-Butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
CID 53839962
[4-[3,5-Dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl] benzoate
CID 53933099
[1,3-Dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] 4-(trifluoromethyl)benzoate
CID 53941236
[4-[3,5-Dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] acetate
CID 53974924
[1,3-Dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 53986853
[4-[2-Methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate
CID 54026213

Frequently Asked Questions

What is the IUPAC name of [1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of [1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate (CID 139322738) is [1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate is Cc1nn(C)cc1C(=O)Oc1c(C(=O)c2ccc(C(F)(F)F)cc2S(C)(=O)=O)c(C)nn1C.
What is the InChIKey of [1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is LALGZGDVRILFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O5S/c1-10-14(9-26(3)24-10)19(29)32-18-16(11(2)25-27(18)4)17(28)13-7-6-12(20(21,22)23)8-15(13)33(5,30)31/h6-9H,1-5H3.
What are the key properties of [1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate?
[1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 484.46 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 139322738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).