[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate

C18H16F5N3O4 — CID 135371114

IUPAC[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESNc1c(C(=O)OCC(=O)c2c(F)cccc2F)c(C(F)(F)F)nn1C1CCOCC1
InChIInChI=1S/C18H16F5N3O4/c19-10-2-1-3-11(20)13(10)12(27)8-30-17(28)14-15(18(21,22)23)25-26(16(14)24)9-4-6-29-7-5-9/h1-3,9H,4-8,24H2
InChIKeyPPGICTTTYZFMOA-UHFFFAOYSA-N
MW433.33 g/mol
LogP3.15
Rot. Bonds5

About [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate

[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 135371114) has the molecular formula C18H16F5N3O4 and a molecular weight of 433.33 g/mol. Its IUPAC name is [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID135371114
Molecular FormulaC18H16F5N3O4
Molecular Weight433.33 g/mol
Exact Mass433.11
IUPAC Name[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESNc1c(C(=O)OCC(=O)c2c(F)cccc2F)c(C(F)(F)F)nn1C1CCOCC1
InChIInChI=1S/C18H16F5N3O4/c19-10-2-1-3-11(20)13(10)12(27)8-30-17(28)14-15(18(21,22)23)25-26(16(14)24)9-4-6-29-7-5-9/h1-3,9H,4-8,24H2
InChIKeyPPGICTTTYZFMOA-UHFFFAOYSA-N
XLogP3.15
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 4-(5-amino-4-carbamoyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 59843238
[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-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 135371114) is [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate is Nc1c(C(=O)OCC(=O)c2c(F)cccc2F)c(C(F)(F)F)nn1C1CCOCC1.
What is the InChIKey of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is PPGICTTTYZFMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F5N3O4/c19-10-2-1-3-11(20)13(10)12(27)8-30-17(28)14-15(18(21,22)23)25-26(16(14)24)9-4-6-29-7-5-9/h1-3,9H,4-8,24H2.
What are the key properties of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 433.33 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 135371114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).