N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-4-phenoxybenzamide

C22H19N5O3 — CID 90538856

IUPACN-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-4-phenoxybenzamide
SMILESO=C(NCCn1nc(-n2cccn2)ccc1=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H19N5O3/c28-21-12-11-20(26-15-4-13-24-26)25-27(21)16-14-23-22(29)17-7-9-19(10-8-17)30-18-5-2-1-3-6-18/h1-13,15H,14,16H2,(H,23,29)
InChIKeyAGNCGXSKNRZFRN-UHFFFAOYSA-N
MW401.43 g/mol
LogP2.65
Rot. Bonds7

About N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-4-phenoxybenzamide

N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-4-phenoxybenzamide (PubChem CID 90538856) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-4-phenoxybenzamide.

Molecular Properties

Compound NameN-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-4-phenoxybenzamide
PubChem CID90538856
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC NameN-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-4-phenoxybenzamide
SMILESO=C(NCCn1nc(-n2cccn2)ccc1=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H19N5O3/c28-21-12-11-20(26-15-4-13-24-26)25-27(21)16-14-23-22(29)17-7-9-19(10-8-17)30-18-5-2-1-3-6-18/h1-13,15H,14,16H2,(H,23,29)
InChIKeyAGNCGXSKNRZFRN-UHFFFAOYSA-N
XLogP2.65
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-4-phenoxybenzamide?
The IUPAC name of N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-4-phenoxybenzamide (CID 90538856) is N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-4-phenoxybenzamide.
What is the SMILES notation for N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-4-phenoxybenzamide?
The canonical SMILES for N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-4-phenoxybenzamide is O=C(NCCn1nc(-n2cccn2)ccc1=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-4-phenoxybenzamide?
The InChIKey is AGNCGXSKNRZFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c28-21-12-11-20(26-15-4-13-24-26)25-27(21)16-14-23-22(29)17-7-9-19(10-8-17)30-18-5-2-1-3-6-18/h1-13,15H,14,16H2,(H,23,29).
What are the key properties of N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-4-phenoxybenzamide?
N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-4-phenoxybenzamide has a molecular weight of 401.43 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-4-phenoxybenzamide is sourced from PubChem (CID 90538856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).