methyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate

C21H18N4O6 — CID 175673444

About methyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate

methyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate (PubChem CID 175673444) has the molecular formula C21H18N4O6 and a molecular weight of 422.40 g/mol. Its IUPAC name is methyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
• PubChem CID: 175673444
• Molecular Formula: C21H18N4O6
• Molecular Weight: 422.40 g/mol
• Exact Mass: 422.12
• IUPAC Name: methyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
• SMILES: COC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc([N+](=O)[O-])cc1)C2=O
• InChI: InChI=1S/C21H18N4O6/c1-30-16-9-7-14(8-10-16)24-19-17(18(22-24)21(27)31-2)11-12-23(20(19)26)13-3-5-15(6-4-13)25(28)29/h3-10H,11-12H2,1-2H3
• InChIKey: TXBAJEFCPSXPKT-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 116.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.40
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 methyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?

The IUPAC name of methyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate (CID 175673444) is methyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate.

What is the SMILES notation for methyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?

The canonical SMILES for methyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate is COC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc([N+](=O)[O-])cc1)C2=O.

What is the InChIKey of methyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?

The InChIKey is TXBAJEFCPSXPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O6/c1-30-16-9-7-14(8-10-16)24-19-17(18(22-24)21(27)31-2)11-12-23(20(19)26)13-3-5-15(6-4-13)25(28)29/h3-10H,11-12H2,1-2H3.

What are the key properties of methyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?

methyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate has a molecular weight of 422.40 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate is sourced from PubChem (CID 175673444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).