ethyl 2-(3-ethyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate

C12H18F3N3O2 — CID 115990201

IUPACethyl 2-(3-ethyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCCOC(=O)C(NCC(F)(F)F)c1cn(C)nc1CC
InChIInChI=1S/C12H18F3N3O2/c1-4-9-8(6-18(3)17-9)10(11(19)20-5-2)16-7-12(13,14)15/h6,10,16H,4-5,7H2,1-3H3
InChIKeyRRVUEWYGPRTMAZ-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.74
Rot. Bonds6

About ethyl 2-(3-ethyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate

ethyl 2-(3-ethyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate (PubChem CID 115990201) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is ethyl 2-(3-ethyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(3-ethyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate
PubChem CID115990201
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Nameethyl 2-(3-ethyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCCOC(=O)C(NCC(F)(F)F)c1cn(C)nc1CC
InChIInChI=1S/C12H18F3N3O2/c1-4-9-8(6-18(3)17-9)10(11(19)20-5-2)16-7-12(13,14)15/h6,10,16H,4-5,7H2,1-3H3
InChIKeyRRVUEWYGPRTMAZ-UHFFFAOYSA-N
XLogP1.74
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]propanoate
CID 99716384
2-[1-(2-Hydroxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid
CID 66937928
2-[1-(2-Hydroxyethyl)-5-(trifluoromethyl)pyrazol-4-yl]butanoic acid
CID 66938138
Ethyl 2-[1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]acetate
CID 91091671
Ethyl 2-(1-isopropyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)acetate
CID 118343989
Ethyl 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]acetate
CID 153530064
Methyl 2-(1,3-dimethylpyrazol-4-yl)-3-fluoropentanoate
CID 163433069
2-(1,5-Dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
CID 79584541
Methyl 2-(1,5-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate
CID 79584542
Ethyl 2-(1,5-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate
CID 79584637
2-(1,3-Dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
CID 83089041
2-(3-Tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
CID 83089124

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-ethyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The IUPAC name of ethyl 2-(3-ethyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate (CID 115990201) is ethyl 2-(3-ethyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate.
What is the SMILES notation for ethyl 2-(3-ethyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The canonical SMILES for ethyl 2-(3-ethyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate is CCOC(=O)C(NCC(F)(F)F)c1cn(C)nc1CC.
What is the InChIKey of ethyl 2-(3-ethyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The InChIKey is RRVUEWYGPRTMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c1-4-9-8(6-18(3)17-9)10(11(19)20-5-2)16-7-12(13,14)15/h6,10,16H,4-5,7H2,1-3H3.
What are the key properties of ethyl 2-(3-ethyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate?
ethyl 2-(3-ethyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate has a molecular weight of 293.29 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-ethyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate is sourced from PubChem (CID 115990201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).