ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

C11H13F3N2O4 — CID 165139780

IUPACethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)Cn1ncc(C(=O)OCC)c1C(F)(F)F
InChIInChI=1S/C11H13F3N2O4/c1-3-19-8(17)6-16-9(11(12,13)14)7(5-15-16)10(18)20-4-2/h5H,3-4,6H2,1-2H3
InChIKeyBOROIVGCYHTMPU-UHFFFAOYSA-N
MW294.23 g/mol
LogP1.64
Rot. Bonds5

About ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 165139780) has the molecular formula C11H13F3N2O4 and a molecular weight of 294.23 g/mol. Its IUPAC name is ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID165139780
Molecular FormulaC11H13F3N2O4
Molecular Weight294.23 g/mol
Exact Mass294.08
IUPAC Nameethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)Cn1ncc(C(=O)OCC)c1C(F)(F)F
InChIInChI=1S/C11H13F3N2O4/c1-3-19-8(17)6-16-9(11(12,13)14)7(5-15-16)10(18)20-4-2/h5H,3-4,6H2,1-2H3
InChIKeyBOROIVGCYHTMPU-UHFFFAOYSA-N
XLogP1.64
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 63235497
ethyl 5-(trifluoromethyl)-1-(1,1,3-trihydroxy-3-methylbutyl)pyrazole-4-carboxylate
CID 169239059
ethyl 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;2-[(2-methylpropan-2-yl)oxy]ethylhydrazine
CID 157283477
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285471
(E)-4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylbut-3-enoic acid
CID 59495845
ethyl 5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate
CID 130300143
ethyl 1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 171089805
[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl] piperidine-1-carboxylate
CID 174190430
ethyl 1-(1,3-dihydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 169239044
ethyl 1-(2-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 63234906
ethyl 3-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 165140559

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 165139780) is ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)Cn1ncc(C(=O)OCC)c1C(F)(F)F.
What is the InChIKey of ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is BOROIVGCYHTMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4/c1-3-19-8(17)6-16-9(11(12,13)14)7(5-15-16)10(18)20-4-2/h5H,3-4,6H2,1-2H3.
What are the key properties of ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 294.23 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 165139780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).