[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(2-chloro-4-fluorophenyl)-3-methylpyrazole-4-carboxylate

C19H13ClF3N3O3 — CID 135371325

IUPAC[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(2-chloro-4-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccc(F)cc2Cl)c(N)c1C(=O)OCC(=O)c1c(F)cccc1F
InChIInChI=1S/C19H13ClF3N3O3/c1-9-16(18(24)26(25-9)14-6-5-10(21)7-11(14)20)19(28)29-8-15(27)17-12(22)3-2-4-13(17)23/h2-7H,8,24H2,1H3
InChIKeyJQNVBLCEWYQWIW-UHFFFAOYSA-N
MW423.78 g/mol
LogP3.87
Rot. Bonds5

About [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(2-chloro-4-fluorophenyl)-3-methylpyrazole-4-carboxylate

[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(2-chloro-4-fluorophenyl)-3-methylpyrazole-4-carboxylate (PubChem CID 135371325) has the molecular formula C19H13ClF3N3O3 and a molecular weight of 423.78 g/mol. Its IUPAC name is [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(2-chloro-4-fluorophenyl)-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(2-chloro-4-fluorophenyl)-3-methylpyrazole-4-carboxylate
PubChem CID135371325
Molecular FormulaC19H13ClF3N3O3
Molecular Weight423.78 g/mol
Exact Mass423.06
IUPAC Name[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(2-chloro-4-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccc(F)cc2Cl)c(N)c1C(=O)OCC(=O)c1c(F)cccc1F
InChIInChI=1S/C19H13ClF3N3O3/c1-9-16(18(24)26(25-9)14-6-5-10(21)7-11(14)20)19(28)29-8-15(27)17-12(22)3-2-4-13(17)23/h2-7H,8,24H2,1H3
InChIKeyJQNVBLCEWYQWIW-UHFFFAOYSA-N
XLogP3.87
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.78
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(2-chloro-4-fluorophenyl)-3-methylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(2-chloro-4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(2-chloro-4-fluorophenyl)-3-methylpyrazole-4-carboxylate (CID 135371325) is [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(2-chloro-4-fluorophenyl)-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(2-chloro-4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(2-chloro-4-fluorophenyl)-3-methylpyrazole-4-carboxylate is Cc1nn(-c2ccc(F)cc2Cl)c(N)c1C(=O)OCC(=O)c1c(F)cccc1F.
What is the InChIKey of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(2-chloro-4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The InChIKey is JQNVBLCEWYQWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O3/c1-9-16(18(24)26(25-9)14-6-5-10(21)7-11(14)20)19(28)29-8-15(27)17-12(22)3-2-4-13(17)23/h2-7H,8,24H2,1H3.
What are the key properties of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(2-chloro-4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-(2-chloro-4-fluorophenyl)-3-methylpyrazole-4-carboxylate has a molecular weight of 423.78 g/mol, XLogP of 3.87, 5 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-chloro-4-fluorophenyl)-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 135371325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).