ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(2,2,2-trifluoroacetyl)phenyl]-1-ethylpyrazole-3-carboxylate

C17H14ClF5N2O4 — CID 146287346

IUPACethyl 4-chloro-5-[2-(difluoromethoxy)-4-(2,2,2-trifluoroacetyl)phenyl]-1-ethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC)c(-c2ccc(C(=O)C(F)(F)F)cc2OC(F)F)c1Cl
InChIInChI=1S/C17H14ClF5N2O4/c1-3-25-13(11(18)12(24-25)15(27)28-4-2)9-6-5-8(14(26)17(21,22)23)7-10(9)29-16(19)20/h5-7,16H,3-4H2,1-2H3
InChIKeyPYOWGEPOGDNAAD-UHFFFAOYSA-N
MW440.75 g/mol
LogP4.75
Rot. Bonds7

About ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(2,2,2-trifluoroacetyl)phenyl]-1-ethylpyrazole-3-carboxylate

ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(2,2,2-trifluoroacetyl)phenyl]-1-ethylpyrazole-3-carboxylate (PubChem CID 146287346) has the molecular formula C17H14ClF5N2O4 and a molecular weight of 440.75 g/mol. Its IUPAC name is ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(2,2,2-trifluoroacetyl)phenyl]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-5-[2-(difluoromethoxy)-4-(2,2,2-trifluoroacetyl)phenyl]-1-ethylpyrazole-3-carboxylate
PubChem CID146287346
Molecular FormulaC17H14ClF5N2O4
Molecular Weight440.75 g/mol
Exact Mass440.06
IUPAC Nameethyl 4-chloro-5-[2-(difluoromethoxy)-4-(2,2,2-trifluoroacetyl)phenyl]-1-ethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC)c(-c2ccc(C(=O)C(F)(F)F)cc2OC(F)F)c1Cl
InChIInChI=1S/C17H14ClF5N2O4/c1-3-25-13(11(18)12(24-25)15(27)28-4-2)9-6-5-8(14(26)17(21,22)23)7-10(9)29-16(19)20/h5-7,16H,3-4H2,1-2H3
InChIKeyPYOWGEPOGDNAAD-UHFFFAOYSA-N
XLogP4.75
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.75
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(2,2,2-trifluoroacetyl)phenyl]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(2,2,2-trifluoroacetyl)phenyl]-1-ethylpyrazole-3-carboxylate (CID 146287346) is ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(2,2,2-trifluoroacetyl)phenyl]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(2,2,2-trifluoroacetyl)phenyl]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(2,2,2-trifluoroacetyl)phenyl]-1-ethylpyrazole-3-carboxylate is CCOC(=O)c1nn(CC)c(-c2ccc(C(=O)C(F)(F)F)cc2OC(F)F)c1Cl.
What is the InChIKey of ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(2,2,2-trifluoroacetyl)phenyl]-1-ethylpyrazole-3-carboxylate?
The InChIKey is PYOWGEPOGDNAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF5N2O4/c1-3-25-13(11(18)12(24-25)15(27)28-4-2)9-6-5-8(14(26)17(21,22)23)7-10(9)29-16(19)20/h5-7,16H,3-4H2,1-2H3.
What are the key properties of ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(2,2,2-trifluoroacetyl)phenyl]-1-ethylpyrazole-3-carboxylate?
ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(2,2,2-trifluoroacetyl)phenyl]-1-ethylpyrazole-3-carboxylate has a molecular weight of 440.75 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(2,2,2-trifluoroacetyl)phenyl]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 146287346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).