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

C17H12ClF2N3O — CID 145260246

IUPAC2-[(4-chlorophenyl)methyl]-6-(2,6-difluoro-3-pyridinyl)-4-methylpyridazin-3-one
SMILESCc1cc(-c2ccc(F)nc2F)nn(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C17H12ClF2N3O/c1-10-8-14(13-6-7-15(19)21-16(13)20)22-23(17(10)24)9-11-2-4-12(18)5-3-11/h2-8H,9H2,1H3
InChIKeyPGHWMVCVZPNHSA-UHFFFAOYSA-N
MW347.75 g/mol
LogP3.59
Rot. Bonds3

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

2-[(4-chlorophenyl)methyl]-6-(2,6-difluoro-3-pyridinyl)-4-methylpyridazin-3-one (PubChem CID 145260246) has the molecular formula C17H12ClF2N3O and a molecular weight of 347.75 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-6-(2,6-difluoro-3-pyridinyl)-4-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-6-(2,6-difluoro-3-pyridinyl)-4-methylpyridazin-3-one
PubChem CID145260246
Molecular FormulaC17H12ClF2N3O
Molecular Weight347.75 g/mol
Exact Mass347.06
IUPAC Name2-[(4-chlorophenyl)methyl]-6-(2,6-difluoro-3-pyridinyl)-4-methylpyridazin-3-one
SMILESCc1cc(-c2ccc(F)nc2F)nn(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C17H12ClF2N3O/c1-10-8-14(13-6-7-15(19)21-16(13)20)22-23(17(10)24)9-11-2-4-12(18)5-3-11/h2-8H,9H2,1H3
InChIKeyPGHWMVCVZPNHSA-UHFFFAOYSA-N
XLogP3.59
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.75
LogP ≤ 53.59
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-6-(2,6-difluoro-3-pyridinyl)-4-methylpyridazin-3-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-6-(2,6-difluoro-3-pyridinyl)-4-methylpyridazin-3-one (CID 145260246) is 2-[(4-chlorophenyl)methyl]-6-(2,6-difluoro-3-pyridinyl)-4-methylpyridazin-3-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-6-(2,6-difluoro-3-pyridinyl)-4-methylpyridazin-3-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-6-(2,6-difluoro-3-pyridinyl)-4-methylpyridazin-3-one is Cc1cc(-c2ccc(F)nc2F)nn(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-6-(2,6-difluoro-3-pyridinyl)-4-methylpyridazin-3-one?
The InChIKey is PGHWMVCVZPNHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2N3O/c1-10-8-14(13-6-7-15(19)21-16(13)20)22-23(17(10)24)9-11-2-4-12(18)5-3-11/h2-8H,9H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-6-(2,6-difluoro-3-pyridinyl)-4-methylpyridazin-3-one?
2-[(4-chlorophenyl)methyl]-6-(2,6-difluoro-3-pyridinyl)-4-methylpyridazin-3-one has a molecular weight of 347.75 g/mol, XLogP of 3.59, 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]-6-(2,6-difluoro-3-pyridinyl)-4-methylpyridazin-3-one is sourced from PubChem (CID 145260246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).