[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate

C23H22ClN3O4 — CID 16502089

IUPAC[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(-n3nc(C)c(Cl)c3C)cc2)cc1
InChIInChI=1S/C23H22ClN3O4/c1-4-21(29)25-18-9-5-16(6-10-18)20(28)13-31-23(30)17-7-11-19(12-8-17)27-15(3)22(24)14(2)26-27/h5-12H,4,13H2,1-3H3,(H,25,29)
InChIKeyBWLSINXSSVNJHH-UHFFFAOYSA-N
MW439.90 g/mol
LogP4.53
Rot. Bonds7

About [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 16502089) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID16502089
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(-n3nc(C)c(Cl)c3C)cc2)cc1
InChIInChI=1S/C23H22ClN3O4/c1-4-21(29)25-18-9-5-16(6-10-18)20(28)13-31-23(30)17-7-11-19(12-8-17)27-15(3)22(24)14(2)26-27/h5-12H,4,13H2,1-3H3,(H,25,29)
InChIKeyBWLSINXSSVNJHH-UHFFFAOYSA-N
XLogP4.53
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate 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-[4-(propanoylamino)phenyl]ethyl] 4-methylbenzoate
CID 7971864
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 55398511
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 16502091
N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]pentanamide
CID 35281504
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 18280455
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 18074468
[2-(4-acetamidophenyl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8575341
[2-(N-methylanilino)-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 16502125
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509860
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-(propanoylamino)phenyl]benzamide
CID 55787983
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-chloro-3-sulfamoylbenzoate
CID 16568901
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16506172

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate (CID 16502089) is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate is CCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(-n3nc(C)c(Cl)c3C)cc2)cc1.
What is the InChIKey of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is BWLSINXSSVNJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c1-4-21(29)25-18-9-5-16(6-10-18)20(28)13-31-23(30)17-7-11-19(12-8-17)27-15(3)22(24)14(2)26-27/h5-12H,4,13H2,1-3H3,(H,25,29).
What are the key properties of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 439.90 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 16502089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).