[2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate

C21H19ClFN3O3 — CID 7691048

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OCC(=O)NCCc1ccccc1
InChIInChI=1S/C21H19ClFN3O3/c1-14-19(20(22)26(25-14)17-9-7-16(23)8-10-17)21(28)29-13-18(27)24-12-11-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,24,27)
InChIKeyGQDLIASJQXUWED-UHFFFAOYSA-N
MW415.85 g/mol
LogP3.49
Rot. Bonds7

About [2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate

[2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate (PubChem CID 7691048) has the molecular formula C21H19ClFN3O3 and a molecular weight of 415.85 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
PubChem CID7691048
Molecular FormulaC21H19ClFN3O3
Molecular Weight415.85 g/mol
Exact Mass415.11
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OCC(=O)NCCc1ccccc1
InChIInChI=1S/C21H19ClFN3O3/c1-14-19(20(22)26(25-14)17-9-7-16(23)8-10-17)21(28)29-13-18(27)24-12-11-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,24,27)
InChIKeyGQDLIASJQXUWED-UHFFFAOYSA-N
XLogP3.49
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-1-(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

Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576370
[2-(3-fluoroanilino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7690917
[2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7691024
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 55328367
(3,3-dimethyl-2-oxobutyl) 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7691012
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7690919
[2-(ethylcarbamoylamino)-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 7557526
(3-methylphenyl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 18225000
[2-oxo-2-(2-phenylethylamino)ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2637307
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 32797220
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7691000
[2-(2,5-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576334

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate (CID 7691048) is [2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate is Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OCC(=O)NCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The InChIKey is GQDLIASJQXUWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3/c1-14-19(20(22)26(25-14)17-9-7-16(23)8-10-17)21(28)29-13-18(27)24-12-11-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,24,27).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
[2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate has a molecular weight of 415.85 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 7691048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).