2-bromo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzamide

C16H14BrN5O2 — CID 90538817

IUPAC2-bromo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzamide
SMILESO=C(NCCn1nc(-n2cccn2)ccc1=O)c1ccccc1Br
InChIInChI=1S/C16H14BrN5O2/c17-13-5-2-1-4-12(13)16(24)18-9-11-22-15(23)7-6-14(20-22)21-10-3-8-19-21/h1-8,10H,9,11H2,(H,18,24)
InChIKeyGHYGIQRVSSEDSW-UHFFFAOYSA-N
MW388.23 g/mol
LogP1.62
Rot. Bonds5

About 2-bromo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzamide

2-bromo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzamide (PubChem CID 90538817) has the molecular formula C16H14BrN5O2 and a molecular weight of 388.23 g/mol. Its IUPAC name is 2-bromo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzamide
PubChem CID90538817
Molecular FormulaC16H14BrN5O2
Molecular Weight388.23 g/mol
Exact Mass387.03
IUPAC Name2-bromo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzamide
SMILESO=C(NCCn1nc(-n2cccn2)ccc1=O)c1ccccc1Br
InChIInChI=1S/C16H14BrN5O2/c17-13-5-2-1-4-12(13)16(24)18-9-11-22-15(23)7-6-14(20-22)21-10-3-8-19-21/h1-8,10H,9,11H2,(H,18,24)
InChIKeyGHYGIQRVSSEDSW-UHFFFAOYSA-N
XLogP1.62
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzamide?
The IUPAC name of 2-bromo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzamide (CID 90538817) is 2-bromo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzamide is O=C(NCCn1nc(-n2cccn2)ccc1=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzamide?
The InChIKey is GHYGIQRVSSEDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5O2/c17-13-5-2-1-4-12(13)16(24)18-9-11-22-15(23)7-6-14(20-22)21-10-3-8-19-21/h1-8,10H,9,11H2,(H,18,24).
What are the key properties of 2-bromo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzamide?
2-bromo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzamide has a molecular weight of 388.23 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 90538817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).