2-[4-(6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl)-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide

C29H24N6O6 — CID 3116803

About 2-[4-(6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl)-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide

2-[4-(6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl)-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide (PubChem CID 3116803) has the molecular formula C29H24N6O6 and a molecular weight of 552.55 g/mol. Its IUPAC name is 2-[4-(6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl)-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl)-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide
• PubChem CID: 3116803
• Molecular Formula: C29H24N6O6
• Molecular Weight: 552.55 g/mol
• Exact Mass: 552.18
• IUPAC Name: 2-[4-(6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl)-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C29H24N6O6/c1-17-26-27(22(15-30)28(31)41-29(26)34(33-17)20-8-4-3-5-9-20)18-11-12-23(24(13-18)39-2)40-16-25(36)32-19-7-6-10-21(14-19)35(37)38/h3-14,27H,16,31H2,1-2H3,(H,32,36)
• InChIKey: PHBYIWQQFFULQX-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 167.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.55
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}, {'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 2-[4-(6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl)-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide?

The IUPAC name of 2-[4-(6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl)-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide (CID 3116803) is 2-[4-(6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl)-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide.

What is the SMILES notation for 2-[4-(6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl)-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide?

The canonical SMILES for 2-[4-(6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl)-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide is COc1cc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1.

What is the InChIKey of 2-[4-(6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl)-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide?

The InChIKey is PHBYIWQQFFULQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O6/c1-17-26-27(22(15-30)28(31)41-29(26)34(33-17)20-8-4-3-5-9-20)18-11-12-23(24(13-18)39-2)40-16-25(36)32-19-7-6-10-21(14-19)35(37)38/h3-14,27H,16,31H2,1-2H3,(H,32,36).

What are the key properties of 2-[4-(6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl)-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide?

2-[4-(6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl)-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide has a molecular weight of 552.55 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl)-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 3116803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).