[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate

C22H20BrN3O4 — CID 17260334

IUPAC[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)OCC(=O)NNC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H20BrN3O4/c1-14-3-4-15(2)26(14)19-11-7-17(8-12-19)22(29)30-13-20(27)24-25-21(28)16-5-9-18(23)10-6-16/h3-12H,13H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyXYHGYBRGOGUJPA-UHFFFAOYSA-N
MW470.32 g/mol
LogP3.47
Rot. Bonds5

About [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate

[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate (PubChem CID 17260334) has the molecular formula C22H20BrN3O4 and a molecular weight of 470.32 g/mol. Its IUPAC name is [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
PubChem CID17260334
Molecular FormulaC22H20BrN3O4
Molecular Weight470.32 g/mol
Exact Mass469.06
IUPAC Name[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)OCC(=O)NNC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H20BrN3O4/c1-14-3-4-15(2)26(14)19-11-7-17(8-12-19)22(29)30-13-20(27)24-25-21(28)16-5-9-18(23)10-6-16/h3-12H,13H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyXYHGYBRGOGUJPA-UHFFFAOYSA-N
XLogP3.47
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275137
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 2662988
ethyl 4-[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethoxy]benzoate
CID 54790917
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-methylbenzoate
CID 2506262
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 16520375
[2-(2-cyanoethylamino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 40552411
(2-bromophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275099
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2452741
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-bromobenzoate
CID 7889691
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2-fluorobenzoate
CID 2511431
ethyl 4-[2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]oxyacetyl]piperazine-1-carboxylate
CID 7274950
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274917

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The IUPAC name of [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate (CID 17260334) is [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate.
What is the SMILES notation for [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The canonical SMILES for [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate is Cc1ccc(C)n1-c1ccc(C(=O)OCC(=O)NNC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The InChIKey is XYHGYBRGOGUJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O4/c1-14-3-4-15(2)26(14)19-11-7-17(8-12-19)22(29)30-13-20(27)24-25-21(28)16-5-9-18(23)10-6-16/h3-12H,13H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate has a molecular weight of 470.32 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate is sourced from PubChem (CID 17260334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).