4-butanoyl-5,6-bis(4-chlorophenyl)-2-(2-hydroxyethyl)pyridazin-3-one

C22H20Cl2N2O3 — CID 12688567

IUPAC4-butanoyl-5,6-bis(4-chlorophenyl)-2-(2-hydroxyethyl)pyridazin-3-one
SMILESCCCC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CCO)c1=O
InChIInChI=1S/C22H20Cl2N2O3/c1-2-3-18(28)20-19(14-4-8-16(23)9-5-14)21(15-6-10-17(24)11-7-15)25-26(12-13-27)22(20)29/h4-11,27H,2-3,12-13H2,1H3
InChIKeyHBAMMAYBEIXSHK-UHFFFAOYSA-N
MW431.32 g/mol
LogP4.86
Rot. Bonds7

About 4-butanoyl-5,6-bis(4-chlorophenyl)-2-(2-hydroxyethyl)pyridazin-3-one

4-butanoyl-5,6-bis(4-chlorophenyl)-2-(2-hydroxyethyl)pyridazin-3-one (PubChem CID 12688567) has the molecular formula C22H20Cl2N2O3 and a molecular weight of 431.32 g/mol. Its IUPAC name is 4-butanoyl-5,6-bis(4-chlorophenyl)-2-(2-hydroxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-butanoyl-5,6-bis(4-chlorophenyl)-2-(2-hydroxyethyl)pyridazin-3-one
PubChem CID12688567
Molecular FormulaC22H20Cl2N2O3
Molecular Weight431.32 g/mol
Exact Mass430.09
IUPAC Name4-butanoyl-5,6-bis(4-chlorophenyl)-2-(2-hydroxyethyl)pyridazin-3-one
SMILESCCCC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CCO)c1=O
InChIInChI=1S/C22H20Cl2N2O3/c1-2-3-18(28)20-19(14-4-8-16(23)9-5-14)21(15-6-10-17(24)11-7-15)25-26(12-13-27)22(20)29/h4-11,27H,2-3,12-13H2,1H3
InChIKeyHBAMMAYBEIXSHK-UHFFFAOYSA-N
XLogP4.86
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-butanoyl-5,6-bis(4-chlorophenyl)-2-(2-hydroxyethyl)pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-butanoyl-5,6-bis(4-chlorophenyl)-2-(2-hydroxyethyl)pyridazin-3-one?
The IUPAC name of 4-butanoyl-5,6-bis(4-chlorophenyl)-2-(2-hydroxyethyl)pyridazin-3-one (CID 12688567) is 4-butanoyl-5,6-bis(4-chlorophenyl)-2-(2-hydroxyethyl)pyridazin-3-one.
What is the SMILES notation for 4-butanoyl-5,6-bis(4-chlorophenyl)-2-(2-hydroxyethyl)pyridazin-3-one?
The canonical SMILES for 4-butanoyl-5,6-bis(4-chlorophenyl)-2-(2-hydroxyethyl)pyridazin-3-one is CCCC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CCO)c1=O.
What is the InChIKey of 4-butanoyl-5,6-bis(4-chlorophenyl)-2-(2-hydroxyethyl)pyridazin-3-one?
The InChIKey is HBAMMAYBEIXSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O3/c1-2-3-18(28)20-19(14-4-8-16(23)9-5-14)21(15-6-10-17(24)11-7-15)25-26(12-13-27)22(20)29/h4-11,27H,2-3,12-13H2,1H3.
What are the key properties of 4-butanoyl-5,6-bis(4-chlorophenyl)-2-(2-hydroxyethyl)pyridazin-3-one?
4-butanoyl-5,6-bis(4-chlorophenyl)-2-(2-hydroxyethyl)pyridazin-3-one has a molecular weight of 431.32 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butanoyl-5,6-bis(4-chlorophenyl)-2-(2-hydroxyethyl)pyridazin-3-one is sourced from PubChem (CID 12688567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).