[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate

C21H19BrClN3O4 — CID 55467936

IUPAC[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
SMILESO=C(COC(=O)CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C21H19BrClN3O4/c22-15-6-7-18(16(23)12-15)24-19(27)13-30-21(29)9-8-20(28)26-11-10-17(25-26)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,24,27)
InChIKeyLTGIDXYGZPOYLV-UHFFFAOYSA-N
MW492.76 g/mol
LogP4.00
Rot. Bonds7

About [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate

[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate (PubChem CID 55467936) has the molecular formula C21H19BrClN3O4 and a molecular weight of 492.76 g/mol. Its IUPAC name is [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate.

Molecular Properties

Compound Name[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
PubChem CID55467936
Molecular FormulaC21H19BrClN3O4
Molecular Weight492.76 g/mol
Exact Mass491.02
IUPAC Name[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
SMILESO=C(COC(=O)CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C21H19BrClN3O4/c22-15-6-7-18(16(23)12-15)24-19(27)13-30-21(29)9-8-20(28)26-11-10-17(25-26)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,24,27)
InChIKeyLTGIDXYGZPOYLV-UHFFFAOYSA-N
XLogP4.00
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.76
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,5-dimethylanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 7683360
N-(2-chloro-4-methylphenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 25481606
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 7683269
N-(4-chloro-2-pyrrol-1-ylphenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 56530291
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-(cyclohexylamino)-4-oxobutanoate
CID 17258306
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-(3-methylanilino)-4-oxobutanoate
CID 17261039
N-(2,5-dimethoxyphenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 31305972
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate
CID 55998433
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(2,4-dichlorophenyl)acetate
CID 7763347
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 55495599
N-cyclopropyl-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]benzamide
CID 30656166
4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(2-propoxyphenyl)butanamide
CID 30236494

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
The IUPAC name of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate (CID 55467936) is [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate.
What is the SMILES notation for [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
The canonical SMILES for [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate is O=C(COC(=O)CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccc(Br)cc1Cl.
What is the InChIKey of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
The InChIKey is LTGIDXYGZPOYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClN3O4/c22-15-6-7-18(16(23)12-15)24-19(27)13-30-21(29)9-8-20(28)26-11-10-17(25-26)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,24,27).
What are the key properties of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate has a molecular weight of 492.76 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate is sourced from PubChem (CID 55467936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).