[4-(2,4-dichloro-3,5-dimethylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate

C21H15Cl2F3N2O3 — CID 54061757

IUPAC[4-(2,4-dichloro-3,5-dimethylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate
SMILESCc1cc(C(=O)c2cnn(C)c2OC(=O)c2ccc(C(F)(F)F)cc2)c(Cl)c(C)c1Cl
InChIInChI=1S/C21H15Cl2F3N2O3/c1-10-8-14(17(23)11(2)16(10)22)18(29)15-9-27-28(3)19(15)31-20(30)12-4-6-13(7-5-12)21(24,25)26/h4-9H,1-3H3
InChIKeyMAFHUFDFIOROJM-UHFFFAOYSA-N
MW471.26 g/mol
LogP5.81
Rot. Bonds4

About [4-(2,4-dichloro-3,5-dimethylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate

[4-(2,4-dichloro-3,5-dimethylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate (PubChem CID 54061757) has the molecular formula C21H15Cl2F3N2O3 and a molecular weight of 471.26 g/mol. Its IUPAC name is [4-(2,4-dichloro-3,5-dimethylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-(2,4-dichloro-3,5-dimethylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate
PubChem CID54061757
Molecular FormulaC21H15Cl2F3N2O3
Molecular Weight471.26 g/mol
Exact Mass470.04
IUPAC Name[4-(2,4-dichloro-3,5-dimethylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate
SMILESCc1cc(C(=O)c2cnn(C)c2OC(=O)c2ccc(C(F)(F)F)cc2)c(Cl)c(C)c1Cl
InChIInChI=1S/C21H15Cl2F3N2O3/c1-10-8-14(17(23)11(2)16(10)22)18(29)15-9-27-28(3)19(15)31-20(30)12-4-6-13(7-5-12)21(24,25)26/h4-9H,1-3H3
InChIKeyMAFHUFDFIOROJM-UHFFFAOYSA-N
XLogP5.81
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.26
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dichloro-3,5-dimethylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [4-(2,4-dichloro-3,5-dimethylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate (CID 54061757) is [4-(2,4-dichloro-3,5-dimethylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-(2,4-dichloro-3,5-dimethylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [4-(2,4-dichloro-3,5-dimethylbenzoyl)-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)c1Cl.
What is the InChIKey of [4-(2,4-dichloro-3,5-dimethylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is MAFHUFDFIOROJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F3N2O3/c1-10-8-14(17(23)11(2)16(10)22)18(29)15-9-27-28(3)19(15)31-20(30)12-4-6-13(7-5-12)21(24,25)26/h4-9H,1-3H3.
What are the key properties of [4-(2,4-dichloro-3,5-dimethylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate?
[4-(2,4-dichloro-3,5-dimethylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 471.26 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dichloro-3,5-dimethylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 54061757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).