4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-piperidin-1-ylethyl)pyridazin-3-one

C25H25Cl2N3O2 — CID 12688603

IUPAC4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-piperidin-1-ylethyl)pyridazin-3-one
SMILESCC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CCN2CCCCC2)c1=O
InChIInChI=1S/C25H25Cl2N3O2/c1-17(31)22-23(18-5-9-20(26)10-6-18)24(19-7-11-21(27)12-8-19)28-30(25(22)32)16-15-29-13-3-2-4-14-29/h5-12H,2-4,13-16H2,1H3
InChIKeyPKWGKSWTZJCZJZ-UHFFFAOYSA-N
MW470.40 g/mol
LogP5.57
Rot. Bonds6

About 4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-piperidin-1-ylethyl)pyridazin-3-one

4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-piperidin-1-ylethyl)pyridazin-3-one (PubChem CID 12688603) has the molecular formula C25H25Cl2N3O2 and a molecular weight of 470.40 g/mol. Its IUPAC name is 4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-piperidin-1-ylethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-piperidin-1-ylethyl)pyridazin-3-one
PubChem CID12688603
Molecular FormulaC25H25Cl2N3O2
Molecular Weight470.40 g/mol
Exact Mass469.13
IUPAC Name4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-piperidin-1-ylethyl)pyridazin-3-one
SMILESCC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CCN2CCCCC2)c1=O
InChIInChI=1S/C25H25Cl2N3O2/c1-17(31)22-23(18-5-9-20(26)10-6-18)24(19-7-11-21(27)12-8-19)28-30(25(22)32)16-15-29-13-3-2-4-14-29/h5-12H,2-4,13-16H2,1H3
InChIKeyPKWGKSWTZJCZJZ-UHFFFAOYSA-N
XLogP5.57
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.40
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-piperidin-1-ylethyl)pyridazin-3-one?
The IUPAC name of 4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-piperidin-1-ylethyl)pyridazin-3-one (CID 12688603) is 4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-piperidin-1-ylethyl)pyridazin-3-one.
What is the SMILES notation for 4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-piperidin-1-ylethyl)pyridazin-3-one?
The canonical SMILES for 4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-piperidin-1-ylethyl)pyridazin-3-one is CC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CCN2CCCCC2)c1=O.
What is the InChIKey of 4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-piperidin-1-ylethyl)pyridazin-3-one?
The InChIKey is PKWGKSWTZJCZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O2/c1-17(31)22-23(18-5-9-20(26)10-6-18)24(19-7-11-21(27)12-8-19)28-30(25(22)32)16-15-29-13-3-2-4-14-29/h5-12H,2-4,13-16H2,1H3.
What are the key properties of 4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-piperidin-1-ylethyl)pyridazin-3-one?
4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-piperidin-1-ylethyl)pyridazin-3-one has a molecular weight of 470.40 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-piperidin-1-ylethyl)pyridazin-3-one is sourced from PubChem (CID 12688603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).