[4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 3,6-dichloro-2-methoxybenzoate

C24H20Cl3F3N2O7S — CID 151227289

IUPAC[4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 3,6-dichloro-2-methoxybenzoate
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)Oc1c(C(=O)c2ccc(S(C)(=O)=O)c(COCC(F)(F)F)c2Cl)c(C)nn1C
InChIInChI=1S/C24H20Cl3F3N2O7S/c1-11-17(22(32(2)31-11)39-23(34)18-14(25)6-7-15(26)21(18)37-3)20(33)12-5-8-16(40(4,35)36)13(19(12)27)9-38-10-24(28,29)30/h5-8H,9-10H2,1-4H3
InChIKeyNNNQBYZVFVNCLO-UHFFFAOYSA-N
MW643.85 g/mol
LogP5.63
Rot. Bonds9

About [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 3,6-dichloro-2-methoxybenzoate

[4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 3,6-dichloro-2-methoxybenzoate (PubChem CID 151227289) has the molecular formula C24H20Cl3F3N2O7S and a molecular weight of 643.85 g/mol. Its IUPAC name is [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 3,6-dichloro-2-methoxybenzoate.

Molecular Properties

Compound Name[4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 3,6-dichloro-2-methoxybenzoate
PubChem CID151227289
Molecular FormulaC24H20Cl3F3N2O7S
Molecular Weight643.85 g/mol
Exact Mass642.00
IUPAC Name[4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 3,6-dichloro-2-methoxybenzoate
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)Oc1c(C(=O)c2ccc(S(C)(=O)=O)c(COCC(F)(F)F)c2Cl)c(C)nn1C
InChIInChI=1S/C24H20Cl3F3N2O7S/c1-11-17(22(32(2)31-11)39-23(34)18-14(25)6-7-15(26)21(18)37-3)20(33)12-5-8-16(40(4,35)36)13(19(12)27)9-38-10-24(28,29)30/h5-8H,9-10H2,1-4H3
InChIKeyNNNQBYZVFVNCLO-UHFFFAOYSA-N
XLogP5.63
TPSA113.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.85
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[4-[2-chloro-3-[(4-chloropyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-1,3-dimethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate
CID 146357244
[1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propanoate
CID 54466990
[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 175362188
4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 134431671
[4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-methylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate
CID 146357253
[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] benzoate
CID 54515593
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] propanoate
CID 12912156
2-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione
CID 162565130
4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one;[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate;4-chloro-1-methylpyrazole-3-carbonyl chloride
CID 159696366
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methanesulfonate
CID 12912181
(1,3-dimethyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
CID 54266123
[4-(2-methoxy-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] N,N-dimethylcarbamate
CID 54013122

Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 3,6-dichloro-2-methoxybenzoate?
The IUPAC name of [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 3,6-dichloro-2-methoxybenzoate (CID 151227289) is [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 3,6-dichloro-2-methoxybenzoate.
What is the SMILES notation for [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 3,6-dichloro-2-methoxybenzoate?
The canonical SMILES for [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 3,6-dichloro-2-methoxybenzoate is COc1c(Cl)ccc(Cl)c1C(=O)Oc1c(C(=O)c2ccc(S(C)(=O)=O)c(COCC(F)(F)F)c2Cl)c(C)nn1C.
What is the InChIKey of [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 3,6-dichloro-2-methoxybenzoate?
The InChIKey is NNNQBYZVFVNCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl3F3N2O7S/c1-11-17(22(32(2)31-11)39-23(34)18-14(25)6-7-15(26)21(18)37-3)20(33)12-5-8-16(40(4,35)36)13(19(12)27)9-38-10-24(28,29)30/h5-8H,9-10H2,1-4H3.
What are the key properties of [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 3,6-dichloro-2-methoxybenzoate?
[4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 3,6-dichloro-2-methoxybenzoate has a molecular weight of 643.85 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 3,6-dichloro-2-methoxybenzoate is sourced from PubChem (CID 151227289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).