ethyl 4-[4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-(trifluoromethyl)benzoate

C20H12Cl2F6N2O2 — CID 58381603

IUPACethyl 4-[4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(-c3cc(Cl)cc(Cl)c3)c(C(F)(F)F)n2)cc1C(F)(F)F
InChIInChI=1S/C20H12Cl2F6N2O2/c1-2-32-18(31)14-4-3-13(8-16(14)19(23,24)25)30-9-15(17(29-30)20(26,27)28)10-5-11(21)7-12(22)6-10/h3-9H,2H2,1H3
InChIKeyVQUHDKROXHTPSA-UHFFFAOYSA-N
MW497.22 g/mol
LogP7.06
Rot. Bonds4

About ethyl 4-[4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-(trifluoromethyl)benzoate

ethyl 4-[4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-(trifluoromethyl)benzoate (PubChem CID 58381603) has the molecular formula C20H12Cl2F6N2O2 and a molecular weight of 497.22 g/mol. Its IUPAC name is ethyl 4-[4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-(trifluoromethyl)benzoate
PubChem CID58381603
Molecular FormulaC20H12Cl2F6N2O2
Molecular Weight497.22 g/mol
Exact Mass496.02
IUPAC Nameethyl 4-[4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(-c3cc(Cl)cc(Cl)c3)c(C(F)(F)F)n2)cc1C(F)(F)F
InChIInChI=1S/C20H12Cl2F6N2O2/c1-2-32-18(31)14-4-3-13(8-16(14)19(23,24)25)30-9-15(17(29-30)20(26,27)28)10-5-11(21)7-12(22)6-10/h3-9H,2H2,1H3
InChIKeyVQUHDKROXHTPSA-UHFFFAOYSA-N
XLogP7.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.22
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 4-[4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-(trifluoromethyl)benzoate (CID 58381603) is ethyl 4-[4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 4-[4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 4-[4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-(trifluoromethyl)benzoate is CCOC(=O)c1ccc(-n2cc(-c3cc(Cl)cc(Cl)c3)c(C(F)(F)F)n2)cc1C(F)(F)F.
What is the InChIKey of ethyl 4-[4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-(trifluoromethyl)benzoate?
The InChIKey is VQUHDKROXHTPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F6N2O2/c1-2-32-18(31)14-4-3-13(8-16(14)19(23,24)25)30-9-15(17(29-30)20(26,27)28)10-5-11(21)7-12(22)6-10/h3-9H,2H2,1H3.
What are the key properties of ethyl 4-[4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-(trifluoromethyl)benzoate?
ethyl 4-[4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-(trifluoromethyl)benzoate has a molecular weight of 497.22 g/mol, XLogP of 7.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 58381603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).