ethyl 3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-oxopropanoate

C11H13F3N2O3 — CID 166492541

IUPACethyl 3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cn(CC(F)(F)F)nc1C
InChIInChI=1S/C11H13F3N2O3/c1-3-19-10(18)4-9(17)8-5-16(15-7(8)2)6-11(12,13)14/h5H,3-4,6H2,1-2H3
InChIKeyUHDXVQARUDVMFT-UHFFFAOYSA-N
MW278.23 g/mol
LogP1.89
Rot. Bonds5

About ethyl 3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-oxopropanoate

ethyl 3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-oxopropanoate (PubChem CID 166492541) has the molecular formula C11H13F3N2O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is ethyl 3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-oxopropanoate
PubChem CID166492541
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Nameethyl 3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cn(CC(F)(F)F)nc1C
InChIInChI=1S/C11H13F3N2O3/c1-3-19-10(18)4-9(17)8-5-16(15-7(8)2)6-11(12,13)14/h5H,3-4,6H2,1-2H3
InChIKeyUHDXVQARUDVMFT-UHFFFAOYSA-N
XLogP1.89
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-oxopropanoate (CID 166492541) is ethyl 3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-oxopropanoate is CCOC(=O)CC(=O)c1cn(CC(F)(F)F)nc1C.
What is the InChIKey of ethyl 3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-oxopropanoate?
The InChIKey is UHDXVQARUDVMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3/c1-3-19-10(18)4-9(17)8-5-16(15-7(8)2)6-11(12,13)14/h5H,3-4,6H2,1-2H3.
What are the key properties of ethyl 3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-oxopropanoate?
ethyl 3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-oxopropanoate has a molecular weight of 278.23 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-oxopropanoate is sourced from PubChem (CID 166492541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).