tert-butyl N-[6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]carbamate

C24H25IN4O4 — CID 23635504

About tert-butyl N-[6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]carbamate

tert-butyl N-[6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]carbamate (PubChem CID 23635504) has the molecular formula C24H25IN4O4 and a molecular weight of 560.39 g/mol. Its IUPAC name is tert-butyl N-[6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]carbamate
• PubChem CID: 23635504
• Molecular Formula: C24H25IN4O4
• Molecular Weight: 560.39 g/mol
• Exact Mass: 560.09
• IUPAC Name: tert-butyl N-[6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]carbamate
• SMILES: COc1ccc(-n2nc(NC(=O)OC(C)(C)C)c3c2C(=O)N(c2ccc(I)cc2)CC3)cc1
• InChI: InChI=1S/C24H25IN4O4/c1-24(2,3)33-23(31)26-21-19-13-14-28(16-7-5-15(25)6-8-16)22(30)20(19)29(27-21)17-9-11-18(32-4)12-10-17/h5-12H,13-14H2,1-4H3,(H,26,27,31)
• InChIKey: QHMDIQFETOQRBO-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.39
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]carbamate (CID 23635504) is tert-butyl N-[6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]carbamate is COc1ccc(-n2nc(NC(=O)OC(C)(C)C)c3c2C(=O)N(c2ccc(I)cc2)CC3)cc1.

What is the InChIKey of tert-butyl N-[6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]carbamate?

The InChIKey is QHMDIQFETOQRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25IN4O4/c1-24(2,3)33-23(31)26-21-19-13-14-28(16-7-5-15(25)6-8-16)22(30)20(19)29(27-21)17-9-11-18(32-4)12-10-17/h5-12H,13-14H2,1-4H3,(H,26,27,31).

What are the key properties of tert-butyl N-[6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]carbamate?

tert-butyl N-[6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]carbamate has a molecular weight of 560.39 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]carbamate is sourced from PubChem (CID 23635504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).