N-[3-(2-chlorophenyl)-7-iodo-5-phenyl-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide

C23H16ClIN6O — CID 45110812

About N-[3-(2-chlorophenyl)-7-iodo-5-phenyl-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide

N-[3-(2-chlorophenyl)-7-iodo-5-phenyl-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide (PubChem CID 45110812) has the molecular formula C23H16ClIN6O and a molecular weight of 554.78 g/mol. Its IUPAC name is N-[3-(2-chlorophenyl)-7-iodo-5-phenyl-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-chlorophenyl)-7-iodo-5-phenyl-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide
• PubChem CID: 45110812
• Molecular Formula: C23H16ClIN6O
• Molecular Weight: 554.78 g/mol
• Exact Mass: 554.01
• IUPAC Name: N-[3-(2-chlorophenyl)-7-iodo-5-phenyl-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide
• SMILES: O=C(NN1C(c2ccccc2)=Nc2c(-c3ccccc3Cl)n[nH]c2C1I)c1cccnc1
• InChI: InChI=1S/C23H16ClIN6O/c24-17-11-5-4-10-16(17)18-19-20(29-28-18)21(25)31(22(27-19)14-7-2-1-3-8-14)30-23(32)15-9-6-12-26-13-15/h1-13,21H,(H,28,29)(H,30,32)
• InChIKey: ITZHFNISJABMGK-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 86.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.78
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chlorophenyl)-7-iodo-5-phenyl-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide?

The IUPAC name of N-[3-(2-chlorophenyl)-7-iodo-5-phenyl-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide (CID 45110812) is N-[3-(2-chlorophenyl)-7-iodo-5-phenyl-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-(2-chlorophenyl)-7-iodo-5-phenyl-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-(2-chlorophenyl)-7-iodo-5-phenyl-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide is O=C(NN1C(c2ccccc2)=Nc2c(-c3ccccc3Cl)n[nH]c2C1I)c1cccnc1.

What is the InChIKey of N-[3-(2-chlorophenyl)-7-iodo-5-phenyl-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide?

The InChIKey is ITZHFNISJABMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClIN6O/c24-17-11-5-4-10-16(17)18-19-20(29-28-18)21(25)31(22(27-19)14-7-2-1-3-8-14)30-23(32)15-9-6-12-26-13-15/h1-13,21H,(H,28,29)(H,30,32).

What are the key properties of N-[3-(2-chlorophenyl)-7-iodo-5-phenyl-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide?

N-[3-(2-chlorophenyl)-7-iodo-5-phenyl-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide has a molecular weight of 554.78 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chlorophenyl)-7-iodo-5-phenyl-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide is sourced from PubChem (CID 45110812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).