1-(3-chlorophenyl)-4-methyl-6-[(4-nitrophenyl)methyl]pyrazolo[4,5-d]pyridazin-7-one

C19H14ClN5O3 — CID 16846313

About 1-(3-chlorophenyl)-4-methyl-6-[(4-nitrophenyl)methyl]pyrazolo[4,5-d]pyridazin-7-one

1-(3-chlorophenyl)-4-methyl-6-[(4-nitrophenyl)methyl]pyrazolo[4,5-d]pyridazin-7-one (PubChem CID 16846313) has the molecular formula C19H14ClN5O3 and a molecular weight of 395.81 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-methyl-6-[(4-nitrophenyl)methyl]pyrazolo[4,5-d]pyridazin-7-one.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-4-methyl-6-[(4-nitrophenyl)methyl]pyrazolo[4,5-d]pyridazin-7-one
• PubChem CID: 16846313
• Molecular Formula: C19H14ClN5O3
• Molecular Weight: 395.81 g/mol
• Exact Mass: 395.08
• IUPAC Name: 1-(3-chlorophenyl)-4-methyl-6-[(4-nitrophenyl)methyl]pyrazolo[4,5-d]pyridazin-7-one
• SMILES: Cc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)c2c1cnn2-c1cccc(Cl)c1
• InChI: InChI=1S/C19H14ClN5O3/c1-12-17-10-21-24(16-4-2-3-14(20)9-16)18(17)19(26)23(22-12)11-13-5-7-15(8-6-13)25(27)28/h2-10H,11H2,1H3
• InChIKey: UOIZLCOWTIJNNS-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 95.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.81
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-methyl-6-[(4-nitrophenyl)methyl]pyrazolo[4,5-d]pyridazin-7-one?

The IUPAC name of 1-(3-chlorophenyl)-4-methyl-6-[(4-nitrophenyl)methyl]pyrazolo[4,5-d]pyridazin-7-one (CID 16846313) is 1-(3-chlorophenyl)-4-methyl-6-[(4-nitrophenyl)methyl]pyrazolo[4,5-d]pyridazin-7-one.

What is the SMILES notation for 1-(3-chlorophenyl)-4-methyl-6-[(4-nitrophenyl)methyl]pyrazolo[4,5-d]pyridazin-7-one?

The canonical SMILES for 1-(3-chlorophenyl)-4-methyl-6-[(4-nitrophenyl)methyl]pyrazolo[4,5-d]pyridazin-7-one is Cc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)c2c1cnn2-c1cccc(Cl)c1.

What is the InChIKey of 1-(3-chlorophenyl)-4-methyl-6-[(4-nitrophenyl)methyl]pyrazolo[4,5-d]pyridazin-7-one?

The InChIKey is UOIZLCOWTIJNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O3/c1-12-17-10-21-24(16-4-2-3-14(20)9-16)18(17)19(26)23(22-12)11-13-5-7-15(8-6-13)25(27)28/h2-10H,11H2,1H3.

What are the key properties of 1-(3-chlorophenyl)-4-methyl-6-[(4-nitrophenyl)methyl]pyrazolo[4,5-d]pyridazin-7-one?

1-(3-chlorophenyl)-4-methyl-6-[(4-nitrophenyl)methyl]pyrazolo[4,5-d]pyridazin-7-one has a molecular weight of 395.81 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-4-methyl-6-[(4-nitrophenyl)methyl]pyrazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 16846313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).