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

C17H16F5N3O3 — CID 135370810

IUPAC[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCC(C)Cn1nc(C(F)(F)F)c(C(=O)OCC(=O)c2c(F)cccc2F)c1N
InChIInChI=1S/C17H16F5N3O3/c1-8(2)6-25-15(23)13(14(24-25)17(20,21)22)16(27)28-7-11(26)12-9(18)4-3-5-10(12)19/h3-5,8H,6-7,23H2,1-2H3
InChIKeyKPSUJTOQCRYBKE-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.46
Rot. Bonds6

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

[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 135370810) has the molecular formula C17H16F5N3O3 and a molecular weight of 405.32 g/mol. Its IUPAC name is [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID135370810
Molecular FormulaC17H16F5N3O3
Molecular Weight405.32 g/mol
Exact Mass405.11
IUPAC Name[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCC(C)Cn1nc(C(F)(F)F)c(C(=O)OCC(=O)c2c(F)cccc2F)c1N
InChIInChI=1S/C17H16F5N3O3/c1-8(2)6-25-15(23)13(14(24-25)17(20,21)22)16(27)28-7-11(26)12-9(18)4-3-5-10(12)19/h3-5,8H,6-7,23H2,1-2H3
InChIKeyKPSUJTOQCRYBKE-UHFFFAOYSA-N
XLogP3.46
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-amino-1-benzyl-3-methyl-1H-pyrazole-4-carboxylate
CID 692341
[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-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
[2-(4-Methoxyphenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 135370900

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 135370810) is [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylate is CC(C)Cn1nc(C(F)(F)F)c(C(=O)OCC(=O)c2c(F)cccc2F)c1N.
What is the InChIKey of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is KPSUJTOQCRYBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5N3O3/c1-8(2)6-25-15(23)13(14(24-25)17(20,21)22)16(27)28-7-11(26)12-9(18)4-3-5-10(12)19/h3-5,8H,6-7,23H2,1-2H3.
What are the key properties of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 405.32 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 135370810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).