2-[(2,6-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one

C22H21Cl2N3O — CID 3815334

IUPAC2-[(2,6-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one
SMILESO=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C22H21Cl2N3O/c23-18-10-7-11-19(24)17(18)15-27-21(28)14-20(26-12-5-2-6-13-26)22(25-27)16-8-3-1-4-9-16/h1,3-4,7-11,14H,2,5-6,12-13,15H2
InChIKeyBWXJBWLAHJFDHA-UHFFFAOYSA-N
MW414.34 g/mol
LogP5.26
Rot. Bonds4

About 2-[(2,6-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one

2-[(2,6-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one (PubChem CID 3815334) has the molecular formula C22H21Cl2N3O and a molecular weight of 414.34 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one
PubChem CID3815334
Molecular FormulaC22H21Cl2N3O
Molecular Weight414.34 g/mol
Exact Mass413.11
IUPAC Name2-[(2,6-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one
SMILESO=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C22H21Cl2N3O/c23-18-10-7-11-19(24)17(18)15-27-21(28)14-20(26-12-5-2-6-13-26)22(25-27)16-8-3-1-4-9-16/h1,3-4,7-11,14H,2,5-6,12-13,15H2
InChIKeyBWXJBWLAHJFDHA-UHFFFAOYSA-N
XLogP5.26
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.34
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one (CID 3815334) is 2-[(2,6-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one is O=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one?
The InChIKey is BWXJBWLAHJFDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O/c23-18-10-7-11-19(24)17(18)15-27-21(28)14-20(26-12-5-2-6-13-26)22(25-27)16-8-3-1-4-9-16/h1,3-4,7-11,14H,2,5-6,12-13,15H2.
What are the key properties of 2-[(2,6-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one?
2-[(2,6-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one has a molecular weight of 414.34 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one is sourced from PubChem (CID 3815334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).