[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate

C22H18ClF3N2O5S — CID 54116009

IUPAC[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate
SMILESCc1cc(C(=O)c2cnn(C)c2OC(=O)c2ccc(C(F)(F)F)cc2)c(Cl)c(C)c1S(C)(=O)=O
InChIInChI=1S/C22H18ClF3N2O5S/c1-11-9-15(17(23)12(2)19(11)34(4,31)32)18(29)16-10-27-28(3)20(16)33-21(30)13-5-7-14(8-6-13)22(24,25)26/h5-10H,1-4H3
InChIKeyNKJYEWMODAQRJV-UHFFFAOYSA-N
MW514.91 g/mol
LogP4.56
Rot. Bonds5

About [4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate

[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate (PubChem CID 54116009) has the molecular formula C22H18ClF3N2O5S and a molecular weight of 514.91 g/mol. Its IUPAC name is [4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate
PubChem CID54116009
Molecular FormulaC22H18ClF3N2O5S
Molecular Weight514.91 g/mol
Exact Mass514.06
IUPAC Name[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate
SMILESCc1cc(C(=O)c2cnn(C)c2OC(=O)c2ccc(C(F)(F)F)cc2)c(Cl)c(C)c1S(C)(=O)=O
InChIInChI=1S/C22H18ClF3N2O5S/c1-11-9-15(17(23)12(2)19(11)34(4,31)32)18(29)16-10-27-28(3)20(16)33-21(30)13-5-7-14(8-6-13)22(24,25)26/h5-10H,1-4H3
InChIKeyNKJYEWMODAQRJV-UHFFFAOYSA-N
XLogP4.56
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.91
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate (CID 54116009) is [4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate is Cc1cc(C(=O)c2cnn(C)c2OC(=O)c2ccc(C(F)(F)F)cc2)c(Cl)c(C)c1S(C)(=O)=O.
What is the InChIKey of [4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is NKJYEWMODAQRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O5S/c1-11-9-15(17(23)12(2)19(11)34(4,31)32)18(29)16-10-27-28(3)20(16)33-21(30)13-5-7-14(8-6-13)22(24,25)26/h5-10H,1-4H3.
What are the key properties of [4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate?
[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 514.91 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 54116009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).