[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate

C20H16Cl3N3O3 — CID 27031215

IUPAC[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate
SMILESO=C(COC(=O)CCc1cnn(-c2ccccc2)c1)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C20H16Cl3N3O3/c21-15-8-17(23)18(9-16(15)22)25-19(27)12-29-20(28)7-6-13-10-24-26(11-13)14-4-2-1-3-5-14/h1-5,8-11H,6-7,12H2,(H,25,27)
InChIKeyXFPORDBSKZFFDH-UHFFFAOYSA-N
MW452.73 g/mol
LogP4.95
Rot. Bonds7

About [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate

[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate (PubChem CID 27031215) has the molecular formula C20H16Cl3N3O3 and a molecular weight of 452.73 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate
PubChem CID27031215
Molecular FormulaC20H16Cl3N3O3
Molecular Weight452.73 g/mol
Exact Mass451.03
IUPAC Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate
SMILESO=C(COC(=O)CCc1cnn(-c2ccccc2)c1)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C20H16Cl3N3O3/c21-15-8-17(23)18(9-16(15)22)25-19(27)12-29-20(28)7-6-13-10-24-26(11-13)14-4-2-1-3-5-14/h1-5,8-11H,6-7,12H2,(H,25,27)
InChIKeyXFPORDBSKZFFDH-UHFFFAOYSA-N
XLogP4.95
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.73
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 46685666
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031416
[2-(3-cyanoanilino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031201
[2-(cyclohexylamino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031247
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031347
(2-chloro-6-fluorophenyl)methyl 3-(1-phenylpyrazol-4-yl)propanoate
CID 55441869
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 46639287
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 46597453
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27236570
N-(4,5-dimethoxy-2-methylphenyl)-3-(1-phenylpyrazol-4-yl)propanamide
CID 26466633
N-(5-acetamido-2-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)propanamide
CID 26466691
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 46639050

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate (CID 27031215) is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate is O=C(COC(=O)CCc1cnn(-c2ccccc2)c1)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The InChIKey is XFPORDBSKZFFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3N3O3/c21-15-8-17(23)18(9-16(15)22)25-19(27)12-29-20(28)7-6-13-10-24-26(11-13)14-4-2-1-3-5-14/h1-5,8-11H,6-7,12H2,(H,25,27).
What are the key properties of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate has a molecular weight of 452.73 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate is sourced from PubChem (CID 27031215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).