[4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-ethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate

C22H22ClF3N4O6S — CID 139509774

IUPAC[4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-ethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate
SMILESCCn1ncc(C(=O)c2ccc(S(C)(=O)=O)c(COCC(F)(F)F)c2Cl)c1OC(=O)c1cn(C)nc1C
InChIInChI=1S/C22H22ClF3N4O6S/c1-5-30-20(36-21(32)15-9-29(3)28-12(15)2)14(8-27-30)19(31)13-6-7-17(37(4,33)34)16(18(13)23)10-35-11-22(24,25)26/h6-9H,5,10-11H2,1-4H3
InChIKeyNWBFHIJKEYFVND-UHFFFAOYSA-N
MW562.95 g/mol
LogP3.53
Rot. Bonds9

About [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-ethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate

[4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-ethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate (PubChem CID 139509774) has the molecular formula C22H22ClF3N4O6S and a molecular weight of 562.95 g/mol. Its IUPAC name is [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-ethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-ethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate
PubChem CID139509774
Molecular FormulaC22H22ClF3N4O6S
Molecular Weight562.95 g/mol
Exact Mass562.09
IUPAC Name[4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-ethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate
SMILESCCn1ncc(C(=O)c2ccc(S(C)(=O)=O)c(COCC(F)(F)F)c2Cl)c1OC(=O)c1cn(C)nc1C
InChIInChI=1S/C22H22ClF3N4O6S/c1-5-30-20(36-21(32)15-9-29(3)28-12(15)2)14(8-27-30)19(31)13-6-7-17(37(4,33)34)16(18(13)23)10-35-11-22(24,25)26/h6-9H,5,10-11H2,1-4H3
InChIKeyNWBFHIJKEYFVND-UHFFFAOYSA-N
XLogP3.53
TPSA122.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.95
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

Bipyrazone
CID 139322738
(2-Chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone
CID 53921743
(2-Chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[1-ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone
CID 54064561
[4-(2-Chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate
CID 54116009
(2-Chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[1-methyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone
CID 54462502
[4-[2-Chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate
CID 130204370
[4-[2-Chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1,3-dimethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate
CID 130204784
[4-[2-Chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-methylpyrazol-3-yl] 5-ethoxy-1-methylpyrazole-4-carboxylate
CID 130205065
[4-[2-Chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-methylpyrazol-3-yl] 4-chloro-5-ethyl-2-methylpyrazole-3-carboxylate
CID 130205071
[4-[2-Chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 1,3,5-trimethylpyrazole-4-carboxylate
CID 134431644
[4-[2-Chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-methylpyrazol-5-yl] 4-chloro-1,3-dimethylpyrazole-5-carboxylate
CID 134431664
[4-[2-Chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 5-ethoxy-1,3-dimethylpyrazole-4-carboxylate
CID 134439367

Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-ethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-ethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate (CID 139509774) is [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-ethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-ethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-ethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate is CCn1ncc(C(=O)c2ccc(S(C)(=O)=O)c(COCC(F)(F)F)c2Cl)c1OC(=O)c1cn(C)nc1C.
What is the InChIKey of [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-ethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is NWBFHIJKEYFVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O6S/c1-5-30-20(36-21(32)15-9-29(3)28-12(15)2)14(8-27-30)19(31)13-6-7-17(37(4,33)34)16(18(13)23)10-35-11-22(24,25)26/h6-9H,5,10-11H2,1-4H3.
What are the key properties of [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-ethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate?
[4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-ethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 562.95 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-ethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 139509774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).