[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate

C20H18Cl2F2N4O6S — CID 130204370

IUPAC[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate
SMILESCn1cc(Cl)c(C(=O)Oc2c(C(=O)c3ccc(S(C)(=O)=O)c(COCC(F)F)c3Cl)cnn2C)n1
InChIInChI=1S/C20H18Cl2F2N4O6S/c1-27-7-13(21)17(26-27)20(30)34-19-11(6-25-28(19)2)18(29)10-4-5-14(35(3,31)32)12(16(10)22)8-33-9-15(23)24/h4-7,15H,8-9H2,1-3H3
InChIKeyZKQUWBYQZCORTL-UHFFFAOYSA-N
MW551.36 g/mol
LogP3.10
Rot. Bonds9

About [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate

[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate (PubChem CID 130204370) has the molecular formula C20H18Cl2F2N4O6S and a molecular weight of 551.36 g/mol. Its IUPAC name is [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate
PubChem CID130204370
Molecular FormulaC20H18Cl2F2N4O6S
Molecular Weight551.36 g/mol
Exact Mass550.03
IUPAC Name[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate
SMILESCn1cc(Cl)c(C(=O)Oc2c(C(=O)c3ccc(S(C)(=O)=O)c(COCC(F)F)c3Cl)cnn2C)n1
InChIInChI=1S/C20H18Cl2F2N4O6S/c1-27-7-13(21)17(26-27)20(30)34-19-11(6-25-28(19)2)18(29)10-4-5-14(35(3,31)32)12(16(10)22)8-33-9-15(23)24/h4-7,15H,8-9H2,1-3H3
InChIKeyZKQUWBYQZCORTL-UHFFFAOYSA-N
XLogP3.10
TPSA122.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.36
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

Fenpyrazone
CID 139509774
(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]-1,3-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-Chloro-5-[[4-[[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1-methylpyrazol-5-yl]oxymethyl]-3-ethyl-1-methylpyrazole
CID 130205069
[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-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate?
The IUPAC name of [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate (CID 130204370) is [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate?
The canonical SMILES for [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate is Cn1cc(Cl)c(C(=O)Oc2c(C(=O)c3ccc(S(C)(=O)=O)c(COCC(F)F)c3Cl)cnn2C)n1.
What is the InChIKey of [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate?
The InChIKey is ZKQUWBYQZCORTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F2N4O6S/c1-27-7-13(21)17(26-27)20(30)34-19-11(6-25-28(19)2)18(29)10-4-5-14(35(3,31)32)12(16(10)22)8-33-9-15(23)24/h4-7,15H,8-9H2,1-3H3.
What are the key properties of [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate?
[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate has a molecular weight of 551.36 g/mol, XLogP of 3.10, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 130204370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).