5-(cyclopropylmethyl)-7-iodo-2-(2-methylindazol-5-yl)-4-(6-methyl-3-pyridinyl)pyrrolo[3,2-c]pyridazin-3-one

C24H21IN6O — CID 163385273

About 5-(cyclopropylmethyl)-7-iodo-2-(2-methylindazol-5-yl)-4-(6-methyl-3-pyridinyl)pyrrolo[3,2-c]pyridazin-3-one

5-(cyclopropylmethyl)-7-iodo-2-(2-methylindazol-5-yl)-4-(6-methyl-3-pyridinyl)pyrrolo[3,2-c]pyridazin-3-one (PubChem CID 163385273) has the molecular formula C24H21IN6O and a molecular weight of 536.38 g/mol. Its IUPAC name is 5-(cyclopropylmethyl)-7-iodo-2-(2-methylindazol-5-yl)-4-(6-methyl-3-pyridinyl)pyrrolo[3,2-c]pyridazin-3-one.

Molecular Properties

• Compound Name: 5-(cyclopropylmethyl)-7-iodo-2-(2-methylindazol-5-yl)-4-(6-methyl-3-pyridinyl)pyrrolo[3,2-c]pyridazin-3-one
• PubChem CID: 163385273
• Molecular Formula: C24H21IN6O
• Molecular Weight: 536.38 g/mol
• Exact Mass: 536.08
• IUPAC Name: 5-(cyclopropylmethyl)-7-iodo-2-(2-methylindazol-5-yl)-4-(6-methyl-3-pyridinyl)pyrrolo[3,2-c]pyridazin-3-one
• SMILES: Cc1ccc(-c2c(=O)n(-c3ccc4nn(C)cc4c3)nc3c(I)cn(CC4CC4)c23)cn1
• InChI: InChI=1S/C24H21IN6O/c1-14-3-6-16(10-26-14)21-23-22(19(25)13-30(23)11-15-4-5-15)28-31(24(21)32)18-7-8-20-17(9-18)12-29(2)27-20/h3,6-10,12-13,15H,4-5,11H2,1-2H3
• InChIKey: RBPXMMYXSAKABQ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 70.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.38
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethyl)-7-iodo-2-(2-methylindazol-5-yl)-4-(6-methyl-3-pyridinyl)pyrrolo[3,2-c]pyridazin-3-one?

The IUPAC name of 5-(cyclopropylmethyl)-7-iodo-2-(2-methylindazol-5-yl)-4-(6-methyl-3-pyridinyl)pyrrolo[3,2-c]pyridazin-3-one (CID 163385273) is 5-(cyclopropylmethyl)-7-iodo-2-(2-methylindazol-5-yl)-4-(6-methyl-3-pyridinyl)pyrrolo[3,2-c]pyridazin-3-one.

What is the SMILES notation for 5-(cyclopropylmethyl)-7-iodo-2-(2-methylindazol-5-yl)-4-(6-methyl-3-pyridinyl)pyrrolo[3,2-c]pyridazin-3-one?

The canonical SMILES for 5-(cyclopropylmethyl)-7-iodo-2-(2-methylindazol-5-yl)-4-(6-methyl-3-pyridinyl)pyrrolo[3,2-c]pyridazin-3-one is Cc1ccc(-c2c(=O)n(-c3ccc4nn(C)cc4c3)nc3c(I)cn(CC4CC4)c23)cn1.

What is the InChIKey of 5-(cyclopropylmethyl)-7-iodo-2-(2-methylindazol-5-yl)-4-(6-methyl-3-pyridinyl)pyrrolo[3,2-c]pyridazin-3-one?

The InChIKey is RBPXMMYXSAKABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21IN6O/c1-14-3-6-16(10-26-14)21-23-22(19(25)13-30(23)11-15-4-5-15)28-31(24(21)32)18-7-8-20-17(9-18)12-29(2)27-20/h3,6-10,12-13,15H,4-5,11H2,1-2H3.

What are the key properties of 5-(cyclopropylmethyl)-7-iodo-2-(2-methylindazol-5-yl)-4-(6-methyl-3-pyridinyl)pyrrolo[3,2-c]pyridazin-3-one?

5-(cyclopropylmethyl)-7-iodo-2-(2-methylindazol-5-yl)-4-(6-methyl-3-pyridinyl)pyrrolo[3,2-c]pyridazin-3-one has a molecular weight of 536.38 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyclopropylmethyl)-7-iodo-2-(2-methylindazol-5-yl)-4-(6-methyl-3-pyridinyl)pyrrolo[3,2-c]pyridazin-3-one is sourced from PubChem (CID 163385273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).