[2-oxo-2-(2,4,6-trifluorophenyl)ethyl] 5-amino-1-cyclopropyl-3-methylpyrazole-4-carboxylate

C16H14F3N3O3 — CID 135371222

IUPAC[2-oxo-2-(2,4,6-trifluorophenyl)ethyl] 5-amino-1-cyclopropyl-3-methylpyrazole-4-carboxylate
SMILESCc1nn(C2CC2)c(N)c1C(=O)OCC(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C16H14F3N3O3/c1-7-13(15(20)22(21-7)9-2-3-9)16(24)25-6-12(23)14-10(18)4-8(17)5-11(14)19/h4-5,9H,2-3,6,20H2,1H3
InChIKeyLJDNXHCFTXHSTB-UHFFFAOYSA-N
MW353.30 g/mol
LogP2.57
Rot. Bonds5

About [2-oxo-2-(2,4,6-trifluorophenyl)ethyl] 5-amino-1-cyclopropyl-3-methylpyrazole-4-carboxylate

[2-oxo-2-(2,4,6-trifluorophenyl)ethyl] 5-amino-1-cyclopropyl-3-methylpyrazole-4-carboxylate (PubChem CID 135371222) has the molecular formula C16H14F3N3O3 and a molecular weight of 353.30 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trifluorophenyl)ethyl] 5-amino-1-cyclopropyl-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trifluorophenyl)ethyl] 5-amino-1-cyclopropyl-3-methylpyrazole-4-carboxylate
PubChem CID135371222
Molecular FormulaC16H14F3N3O3
Molecular Weight353.30 g/mol
Exact Mass353.10
IUPAC Name[2-oxo-2-(2,4,6-trifluorophenyl)ethyl] 5-amino-1-cyclopropyl-3-methylpyrazole-4-carboxylate
SMILESCc1nn(C2CC2)c(N)c1C(=O)OCC(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C16H14F3N3O3/c1-7-13(15(20)22(21-7)9-2-3-9)16(24)25-6-12(23)14-10(18)4-8(17)5-11(14)19/h4-5,9H,2-3,6,20H2,1H3
InChIKeyLJDNXHCFTXHSTB-UHFFFAOYSA-N
XLogP2.57
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 5-[1-(4-fluorophenyl)ethylamino]-3-methyl-1-propan-2-ylpyrazole-4-carboxylate
CID 129141289
[2-[5-[(2,2-Dimethylpropanoylamino)methyl]-2-fluorophenyl]-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate
CID 135370771
[2-(2,4-Difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-propylpyrazole-4-carboxylate
CID 135370777
[2-(2-Fluoro-4-methoxyphenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-methylpyrazole-4-carboxylate
CID 135370786
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-3-methyl-1-(2-morpholin-4-ylethyl)pyrazole-4-carboxylate
CID 135370788
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 135370810
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-(2-methoxyethyl)-3-methylpyrazole-4-carboxylate
CID 135370821
[2-(2-Chlorophenyl)-2-oxoethyl] 5-amino-1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-ethylpyrazole-4-carboxylate
CID 135370851
[2-(2-Chlorophenyl)-2-oxoethyl] 5-amino-1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 135370864
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-3-(methoxymethyl)-1-methylpyrazole-4-carboxylate
CID 135370865
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 135370866
[2-(2-Chloro-6-fluorophenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 135370868

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trifluorophenyl)ethyl] 5-amino-1-cyclopropyl-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,6-trifluorophenyl)ethyl] 5-amino-1-cyclopropyl-3-methylpyrazole-4-carboxylate (CID 135371222) is [2-oxo-2-(2,4,6-trifluorophenyl)ethyl] 5-amino-1-cyclopropyl-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trifluorophenyl)ethyl] 5-amino-1-cyclopropyl-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,6-trifluorophenyl)ethyl] 5-amino-1-cyclopropyl-3-methylpyrazole-4-carboxylate is Cc1nn(C2CC2)c(N)c1C(=O)OCC(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of [2-oxo-2-(2,4,6-trifluorophenyl)ethyl] 5-amino-1-cyclopropyl-3-methylpyrazole-4-carboxylate?
The InChIKey is LJDNXHCFTXHSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O3/c1-7-13(15(20)22(21-7)9-2-3-9)16(24)25-6-12(23)14-10(18)4-8(17)5-11(14)19/h4-5,9H,2-3,6,20H2,1H3.
What are the key properties of [2-oxo-2-(2,4,6-trifluorophenyl)ethyl] 5-amino-1-cyclopropyl-3-methylpyrazole-4-carboxylate?
[2-oxo-2-(2,4,6-trifluorophenyl)ethyl] 5-amino-1-cyclopropyl-3-methylpyrazole-4-carboxylate has a molecular weight of 353.30 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trifluorophenyl)ethyl] 5-amino-1-cyclopropyl-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 135371222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).