[2-(2-chloro-6-fluorophenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate

C14H10ClF4N3O3 — CID 135370868

IUPAC[2-(2-chloro-6-fluorophenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCn1nc(C(F)(F)F)c(C(=O)OCC(=O)c2c(F)cccc2Cl)c1N
InChIInChI=1S/C14H10ClF4N3O3/c1-22-12(20)10(11(21-22)14(17,18)19)13(24)25-5-8(23)9-6(15)3-2-4-7(9)16/h2-4H,5,20H2,1H3
InChIKeyGVDYKIFJOGMXAF-UHFFFAOYSA-N
MW379.70 g/mol
LogP2.85
Rot. Bonds4

About [2-(2-chloro-6-fluorophenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate

[2-(2-chloro-6-fluorophenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 135370868) has the molecular formula C14H10ClF4N3O3 and a molecular weight of 379.70 g/mol. Its IUPAC name is [2-(2-chloro-6-fluorophenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-6-fluorophenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID135370868
Molecular FormulaC14H10ClF4N3O3
Molecular Weight379.70 g/mol
Exact Mass379.03
IUPAC Name[2-(2-chloro-6-fluorophenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCn1nc(C(F)(F)F)c(C(=O)OCC(=O)c2c(F)cccc2Cl)c1N
InChIInChI=1S/C14H10ClF4N3O3/c1-22-12(20)10(11(21-22)14(17,18)19)13(24)25-5-8(23)9-6(15)3-2-4-7(9)16/h2-4H,5,20H2,1H3
InChIKeyGVDYKIFJOGMXAF-UHFFFAOYSA-N
XLogP2.85
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.70
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,4-Difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-propylpyrazole-4-carboxylate
CID 135370777
[2-(2-Chlorophenyl)-2-oxoethyl] 5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylate
CID 135370784
[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-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-benzyl-3-methylpyrazole-4-carboxylate
CID 135370968
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-cyclohexyl-3-methylpyrazole-4-carboxylate
CID 135371029
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-ethylpyrazole-4-carboxylate
CID 135371064
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-(2-methylpropyl)pyrazole-4-carboxylate
CID 135371102

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-6-fluorophenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of [2-(2-chloro-6-fluorophenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 135370868) is [2-(2-chloro-6-fluorophenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for [2-(2-chloro-6-fluorophenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for [2-(2-chloro-6-fluorophenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is Cn1nc(C(F)(F)F)c(C(=O)OCC(=O)c2c(F)cccc2Cl)c1N.
What is the InChIKey of [2-(2-chloro-6-fluorophenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is GVDYKIFJOGMXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF4N3O3/c1-22-12(20)10(11(21-22)14(17,18)19)13(24)25-5-8(23)9-6(15)3-2-4-7(9)16/h2-4H,5,20H2,1H3.
What are the key properties of [2-(2-chloro-6-fluorophenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
[2-(2-chloro-6-fluorophenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 379.70 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-6-fluorophenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 135370868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).