5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-[fluoro(iodo)methyl]phenyl]methyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one

C19H18ClFIN5O2 — CID 138484294

About 5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-[fluoro(iodo)methyl]phenyl]methyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one

5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-[fluoro(iodo)methyl]phenyl]methyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one (PubChem CID 138484294) has the molecular formula C19H18ClFIN5O2 and a molecular weight of 529.74 g/mol. Its IUPAC name is 5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-[fluoro(iodo)methyl]phenyl]methyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one.

Molecular Properties

• Compound Name: 5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-[fluoro(iodo)methyl]phenyl]methyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one
• PubChem CID: 138484294
• Molecular Formula: C19H18ClFIN5O2
• Molecular Weight: 529.74 g/mol
• Exact Mass: 529.02
• IUPAC Name: 5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-[fluoro(iodo)methyl]phenyl]methyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one
• SMILES: Cn1c(=O)c2c(n1Cc1ccccc1C(F)I)CCN(c1cn[nH]c(=O)c1Cl)C2
• InChI: InChI=1S/C19H18ClFIN5O2/c1-25-19(29)13-10-26(15-8-23-24-18(28)16(15)20)7-6-14(13)27(25)9-11-4-2-3-5-12(11)17(21)22/h2-5,8,17H,6-7,9-10H2,1H3,(H,24,28)
• InChIKey: WMWMIYHBSYNGHL-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 75.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.74
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-[fluoro(iodo)methyl]phenyl]methyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one?

The IUPAC name of 5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-[fluoro(iodo)methyl]phenyl]methyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one (CID 138484294) is 5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-[fluoro(iodo)methyl]phenyl]methyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one.

What is the SMILES notation for 5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-[fluoro(iodo)methyl]phenyl]methyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one?

The canonical SMILES for 5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-[fluoro(iodo)methyl]phenyl]methyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one is Cn1c(=O)c2c(n1Cc1ccccc1C(F)I)CCN(c1cn[nH]c(=O)c1Cl)C2.

What is the InChIKey of 5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-[fluoro(iodo)methyl]phenyl]methyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one?

The InChIKey is WMWMIYHBSYNGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFIN5O2/c1-25-19(29)13-10-26(15-8-23-24-18(28)16(15)20)7-6-14(13)27(25)9-11-4-2-3-5-12(11)17(21)22/h2-5,8,17H,6-7,9-10H2,1H3,(H,24,28).

What are the key properties of 5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-[fluoro(iodo)methyl]phenyl]methyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one?

5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-[fluoro(iodo)methyl]phenyl]methyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one has a molecular weight of 529.74 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-[fluoro(iodo)methyl]phenyl]methyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one is sourced from PubChem (CID 138484294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).