4-amino-2-chloro-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one

C26H24ClN5O3 — CID 118649376

About 4-amino-2-chloro-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one

4-amino-2-chloro-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one (PubChem CID 118649376) has the molecular formula C26H24ClN5O3 and a molecular weight of 489.96 g/mol. Its IUPAC name is 4-amino-2-chloro-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one.

Molecular Properties

• Compound Name: 4-amino-2-chloro-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
• PubChem CID: 118649376
• Molecular Formula: C26H24ClN5O3
• Molecular Weight: 489.96 g/mol
• Exact Mass: 489.16
• IUPAC Name: 4-amino-2-chloro-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
• SMILES: C=CC(=O)N1CCCC(n2c(Cl)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1
• InChI: InChI=1S/C26H24ClN5O3/c1-2-20(33)31-14-6-7-17(15-31)32-23-22(25(28)29-30-26(23)34)21(24(32)27)16-10-12-19(13-11-16)35-18-8-4-3-5-9-18/h2-5,8-13,17H,1,6-7,14-15H2,(H2,28,29)(H,30,34)
• InChIKey: YXUOHAKEXBSSCD-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 106.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.96
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-chloro-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one?

The IUPAC name of 4-amino-2-chloro-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one (CID 118649376) is 4-amino-2-chloro-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one.

What is the SMILES notation for 4-amino-2-chloro-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one?

The canonical SMILES for 4-amino-2-chloro-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one is C=CC(=O)N1CCCC(n2c(Cl)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1.

What is the InChIKey of 4-amino-2-chloro-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one?

The InChIKey is YXUOHAKEXBSSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O3/c1-2-20(33)31-14-6-7-17(15-31)32-23-22(25(28)29-30-26(23)34)21(24(32)27)16-10-12-19(13-11-16)35-18-8-4-3-5-9-18/h2-5,8-13,17H,1,6-7,14-15H2,(H2,28,29)(H,30,34).

What are the key properties of 4-amino-2-chloro-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one?

4-amino-2-chloro-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one has a molecular weight of 489.96 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-chloro-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one is sourced from PubChem (CID 118649376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).