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

C22H17Cl2F3N2O3 — CID 54333806

IUPAC[4-(2,4-dichloro-3,5-dimethylbenzoyl)-1,3-dimethylpyrazol-5-yl] 4-(trifluoromethyl)benzoate
SMILESCc1cc(C(=O)c2c(C)nn(C)c2OC(=O)c2ccc(C(F)(F)F)cc2)c(Cl)c(C)c1Cl
InChIInChI=1S/C22H17Cl2F3N2O3/c1-10-9-15(18(24)11(2)17(10)23)19(30)16-12(3)28-29(4)20(16)32-21(31)13-5-7-14(8-6-13)22(25,26)27/h5-9H,1-4H3
InChIKeyTUAKEXHDXFRIPM-UHFFFAOYSA-N
MW485.29 g/mol
LogP6.12
Rot. Bonds4

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

[4-(2,4-dichloro-3,5-dimethylbenzoyl)-1,3-dimethylpyrazol-5-yl] 4-(trifluoromethyl)benzoate (PubChem CID 54333806) has the molecular formula C22H17Cl2F3N2O3 and a molecular weight of 485.29 g/mol. Its IUPAC name is [4-(2,4-dichloro-3,5-dimethylbenzoyl)-1,3-dimethylpyrazol-5-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-(2,4-dichloro-3,5-dimethylbenzoyl)-1,3-dimethylpyrazol-5-yl] 4-(trifluoromethyl)benzoate
PubChem CID54333806
Molecular FormulaC22H17Cl2F3N2O3
Molecular Weight485.29 g/mol
Exact Mass484.06
IUPAC Name[4-(2,4-dichloro-3,5-dimethylbenzoyl)-1,3-dimethylpyrazol-5-yl] 4-(trifluoromethyl)benzoate
SMILESCc1cc(C(=O)c2c(C)nn(C)c2OC(=O)c2ccc(C(F)(F)F)cc2)c(Cl)c(C)c1Cl
InChIInChI=1S/C22H17Cl2F3N2O3/c1-10-9-15(18(24)11(2)17(10)23)19(30)16-12(3)28-29(4)20(16)32-21(31)13-5-7-14(8-6-13)22(25,26)27/h5-9H,1-4H3
InChIKeyTUAKEXHDXFRIPM-UHFFFAOYSA-N
XLogP6.12
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.29
LogP ≤ 56.12
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)-1,3-dimethylpyrazol-5-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [4-(2,4-dichloro-3,5-dimethylbenzoyl)-1,3-dimethylpyrazol-5-yl] 4-(trifluoromethyl)benzoate (CID 54333806) is [4-(2,4-dichloro-3,5-dimethylbenzoyl)-1,3-dimethylpyrazol-5-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-(2,4-dichloro-3,5-dimethylbenzoyl)-1,3-dimethylpyrazol-5-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [4-(2,4-dichloro-3,5-dimethylbenzoyl)-1,3-dimethylpyrazol-5-yl] 4-(trifluoromethyl)benzoate is Cc1cc(C(=O)c2c(C)nn(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)-1,3-dimethylpyrazol-5-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is TUAKEXHDXFRIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F3N2O3/c1-10-9-15(18(24)11(2)17(10)23)19(30)16-12(3)28-29(4)20(16)32-21(31)13-5-7-14(8-6-13)22(25,26)27/h5-9H,1-4H3.
What are the key properties of [4-(2,4-dichloro-3,5-dimethylbenzoyl)-1,3-dimethylpyrazol-5-yl] 4-(trifluoromethyl)benzoate?
[4-(2,4-dichloro-3,5-dimethylbenzoyl)-1,3-dimethylpyrazol-5-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 485.29 g/mol, XLogP of 6.12, 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)-1,3-dimethylpyrazol-5-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 54333806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).