4-bromo-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide

C17H16BrN5O — CID 122307616

IUPAC4-bromo-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide
SMILESO=C(NCCNc1ccc(-n2cccc2)nn1)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrN5O/c18-14-5-3-13(4-6-14)17(24)20-10-9-19-15-7-8-16(22-21-15)23-11-1-2-12-23/h1-8,11-12H,9-10H2,(H,19,21)(H,20,24)
InChIKeyRZVVDAYWDVKVHK-UHFFFAOYSA-N
MW386.25 g/mol
LogP2.87
Rot. Bonds6

About 4-bromo-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide

4-bromo-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide (PubChem CID 122307616) has the molecular formula C17H16BrN5O and a molecular weight of 386.25 g/mol. Its IUPAC name is 4-bromo-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide
PubChem CID122307616
Molecular FormulaC17H16BrN5O
Molecular Weight386.25 g/mol
Exact Mass385.05
IUPAC Name4-bromo-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide
SMILESO=C(NCCNc1ccc(-n2cccc2)nn1)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrN5O/c18-14-5-3-13(4-6-14)17(24)20-10-9-19-15-7-8-16(22-21-15)23-11-1-2-12-23/h1-8,11-12H,9-10H2,(H,19,21)(H,20,24)
InChIKeyRZVVDAYWDVKVHK-UHFFFAOYSA-N
XLogP2.87
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-phenoxy-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide
CID 122307431
4-butoxy-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide
CID 71799880
N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]pyridine-3-carboxamide
CID 122307300
6-cyclopentyloxy-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]pyridine-3-carboxamide
CID 122307519
2-(2-chlorophenyl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]acetamide
CID 122307372
3-bromo-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]benzamide
CID 56699820
5-bromo-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]pyridine-3-carboxamide
CID 122292729
1-(2-ethylphenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea
CID 122307316
4-oxo-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]chromene-2-carboxamide
CID 122307419
4-acetyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide
CID 122327312
3-(2-chlorophenyl)-5-methyl-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]-1,2-oxazole-4-carboxamide
CID 122307613
4-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122308022

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide (CID 122307616) is 4-bromo-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide is O=C(NCCNc1ccc(-n2cccc2)nn1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide?
The InChIKey is RZVVDAYWDVKVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O/c18-14-5-3-13(4-6-14)17(24)20-10-9-19-15-7-8-16(22-21-15)23-11-1-2-12-23/h1-8,11-12H,9-10H2,(H,19,21)(H,20,24).
What are the key properties of 4-bromo-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide?
4-bromo-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide has a molecular weight of 386.25 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide is sourced from PubChem (CID 122307616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).