2-[(4-chlorophenyl)methyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one

C20H12ClF2N3O — CID 146653440

IUPAC2-[(4-chlorophenyl)methyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccc(F)nc2F)nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H12ClF2N3O/c21-13-7-5-12(6-8-13)11-26-20(27)15-4-2-1-3-14(15)18(25-26)16-9-10-17(22)24-19(16)23/h1-10H,11H2
InChIKeyKSTXRAYCDKATPP-UHFFFAOYSA-N
MW383.79 g/mol
LogP4.44
Rot. Bonds3

About 2-[(4-chlorophenyl)methyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one

2-[(4-chlorophenyl)methyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one (PubChem CID 146653440) has the molecular formula C20H12ClF2N3O and a molecular weight of 383.79 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one
PubChem CID146653440
Molecular FormulaC20H12ClF2N3O
Molecular Weight383.79 g/mol
Exact Mass383.06
IUPAC Name2-[(4-chlorophenyl)methyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccc(F)nc2F)nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H12ClF2N3O/c21-13-7-5-12(6-8-13)11-26-20(27)15-4-2-1-3-14(15)18(25-26)16-9-10-17(22)24-19(16)23/h1-10H,11H2
InChIKeyKSTXRAYCDKATPP-UHFFFAOYSA-N
XLogP4.44
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.79
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(4-Chlorophenyl)methyl]-6-(2,6-difluoro-3-pyridinyl)-4-methylpyridazin-3-one
CID 145260246
4-[[4-(2,6-Difluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653756
4-[[4-(2-Fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653775
3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-pyridin-3-ylpropanamide
CID 1888903
4-chloro-N-[(1R)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]cyclohexyl]propyl]benzamide
CID 164617715
2-[4-(4-Chloro-phenyl)-1-oxo-1H-phthalazin-2-yl]-N-pyridin-3-yl-acetamide
CID 1886877
2-Benzyl-4-pyridin-3-ylphthalazin-1-one
CID 9972870
2-[(3-Chlorophenyl)methyl]-4-pyridin-3-ylphthalazin-1-one
CID 10020625
N-(3-chlorophenyl)-N-ethyl-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2(1H)-yl]acetamide
CID 16010116
N-(3-chloro-4-fluorophenyl)-2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetamide
CID 16010148
N-(5-Chloro-2-methylphenyl)-N-methyl-2-{1-oxo-4-[(pyridin-3-YL)methyl]-1,2-dihydrophthalazin-2-YL}acetamide
CID 16010177
[3,5-Bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(2-chloro-6-methyl-3-pyridinyl)methanone
CID 70681722

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one (CID 146653440) is 2-[(4-chlorophenyl)methyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one is O=c1c2ccccc2c(-c2ccc(F)nc2F)nn1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one?
The InChIKey is KSTXRAYCDKATPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF2N3O/c21-13-7-5-12(6-8-13)11-26-20(27)15-4-2-1-3-14(15)18(25-26)16-9-10-17(22)24-19(16)23/h1-10H,11H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one?
2-[(4-chlorophenyl)methyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one has a molecular weight of 383.79 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one is sourced from PubChem (CID 146653440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).