2-[(3-chlorophenyl)methyl]-4-pyridin-3-ylphthalazin-1-one

C20H14ClN3O — CID 10020625

IUPAC2-[(3-chlorophenyl)methyl]-4-pyridin-3-ylphthalazin-1-one
SMILESO=c1c2ccccc2c(-c2cccnc2)nn1Cc1cccc(Cl)c1
InChIInChI=1S/C20H14ClN3O/c21-16-7-3-5-14(11-16)13-24-20(25)18-9-2-1-8-17(18)19(23-24)15-6-4-10-22-12-15/h1-12H,13H2
InChIKeyKHCOBKHCNYPAGQ-UHFFFAOYSA-N
MW347.81 g/mol
LogP4.16
Rot. Bonds3

About 2-[(3-chlorophenyl)methyl]-4-pyridin-3-ylphthalazin-1-one

2-[(3-chlorophenyl)methyl]-4-pyridin-3-ylphthalazin-1-one (PubChem CID 10020625) has the molecular formula C20H14ClN3O and a molecular weight of 347.81 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-4-pyridin-3-ylphthalazin-1-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-4-pyridin-3-ylphthalazin-1-one
PubChem CID10020625
Molecular FormulaC20H14ClN3O
Molecular Weight347.81 g/mol
Exact Mass347.08
IUPAC Name2-[(3-chlorophenyl)methyl]-4-pyridin-3-ylphthalazin-1-one
SMILESO=c1c2ccccc2c(-c2cccnc2)nn1Cc1cccc(Cl)c1
InChIInChI=1S/C20H14ClN3O/c21-16-7-3-5-14(11-16)13-24-20(25)18-9-2-1-8-17(18)19(23-24)15-6-4-10-22-12-15/h1-12H,13H2
InChIKeyKHCOBKHCNYPAGQ-UHFFFAOYSA-N
XLogP4.16
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-4-pyridin-3-ylphthalazin-1-one?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-4-pyridin-3-ylphthalazin-1-one (CID 10020625) is 2-[(3-chlorophenyl)methyl]-4-pyridin-3-ylphthalazin-1-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-4-pyridin-3-ylphthalazin-1-one?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-4-pyridin-3-ylphthalazin-1-one is O=c1c2ccccc2c(-c2cccnc2)nn1Cc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-4-pyridin-3-ylphthalazin-1-one?
The InChIKey is KHCOBKHCNYPAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O/c21-16-7-3-5-14(11-16)13-24-20(25)18-9-2-1-8-17(18)19(23-24)15-6-4-10-22-12-15/h1-12H,13H2.
What are the key properties of 2-[(3-chlorophenyl)methyl]-4-pyridin-3-ylphthalazin-1-one?
2-[(3-chlorophenyl)methyl]-4-pyridin-3-ylphthalazin-1-one has a molecular weight of 347.81 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-4-pyridin-3-ylphthalazin-1-one is sourced from PubChem (CID 10020625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).