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

C11H13F3N2O3 — CID 168770978

IUPACethyl 3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1cn(CC(F)(F)F)nc1C
InChIInChI=1S/C11H13F3N2O3/c1-3-19-10(18)9(17)4-8-5-16(15-7(8)2)6-11(12,13)14/h5H,3-4,6H2,1-2H3
InChIKeyXRCJIXVDYVYJQW-UHFFFAOYSA-N
MW278.23 g/mol
LogP1.43
Rot. Bonds5

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

ethyl 3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-oxopropanoate (PubChem CID 168770978) 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]-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-oxopropanoate
PubChem CID168770978
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Nameethyl 3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1cn(CC(F)(F)F)nc1C
InChIInChI=1S/C11H13F3N2O3/c1-3-19-10(18)9(17)4-8-5-16(15-7(8)2)6-11(12,13)14/h5H,3-4,6H2,1-2H3
InChIKeyXRCJIXVDYVYJQW-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)propanoic acid
CID 6485397
3-(1,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 19616562
3-(1,3-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 19621371
Methyl 2-[4-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetate
CID 90772146
Methyl 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetate
CID 91530366
3-[3-[Chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid
CID 135283296
Ethyl 3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-oxopropanoate
CID 166492541
ethyl 1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-5-carboxylate
CID 167468218
ethyl 2-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-5-carboxylate
CID 167468300
Tert-butyl 2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxylate
CID 168180903
[1-(2,2,2-Trifluoroethyl)piperidin-4-yl]methyl 3-(1,3-dimethylpyrazol-4-yl)propanoate
CID 53618852
3-(1,5-dimethyl-1H-pyrazol-4-yl)-4,4,4-trifluorobutanoic acid
CID 79583676

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-oxopropanoate?
The IUPAC name of ethyl 3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-oxopropanoate (CID 168770978) is ethyl 3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-oxopropanoate.
What is the SMILES notation for ethyl 3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-oxopropanoate?
The canonical SMILES for ethyl 3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-oxopropanoate is CCOC(=O)C(=O)Cc1cn(CC(F)(F)F)nc1C.
What is the InChIKey of ethyl 3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-oxopropanoate?
The InChIKey is XRCJIXVDYVYJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3/c1-3-19-10(18)9(17)4-8-5-16(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]-2-oxopropanoate?
ethyl 3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-oxopropanoate has a molecular weight of 278.23 g/mol, XLogP of 1.43, 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]-2-oxopropanoate is sourced from PubChem (CID 168770978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).