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

C23H15ClIN7O3 — CID 45110673

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

N-[3-(2-chlorophenyl)-7-iodo-5-(3-nitrophenyl)-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide (PubChem CID 45110673) has the molecular formula C23H15ClIN7O3 and a molecular weight of 599.78 g/mol. Its IUPAC name is N-[3-(2-chlorophenyl)-7-iodo-5-(3-nitrophenyl)-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-chlorophenyl)-7-iodo-5-(3-nitrophenyl)-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide
• PubChem CID: 45110673
• Molecular Formula: C23H15ClIN7O3
• Molecular Weight: 599.78 g/mol
• Exact Mass: 599.00
• IUPAC Name: N-[3-(2-chlorophenyl)-7-iodo-5-(3-nitrophenyl)-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide
• SMILES: O=C(NN1C(c2cccc([N+](=O)[O-])c2)=Nc2c(-c3ccccc3Cl)n[nH]c2C1I)c1cccnc1
• InChI: InChI=1S/C23H15ClIN7O3/c24-17-9-2-1-8-16(17)18-19-20(29-28-18)21(25)31(30-23(33)14-6-4-10-26-12-14)22(27-19)13-5-3-7-15(11-13)32(34)35/h1-12,21H,(H,28,29)(H,30,33)
• InChIKey: BYXHGYODMZHYFZ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 129.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.78
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}, {'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 N-[3-(2-chlorophenyl)-7-iodo-5-(3-nitrophenyl)-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide?

The IUPAC name of N-[3-(2-chlorophenyl)-7-iodo-5-(3-nitrophenyl)-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide (CID 45110673) is N-[3-(2-chlorophenyl)-7-iodo-5-(3-nitrophenyl)-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-(3-nitrophenyl)-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-(2-chlorophenyl)-7-iodo-5-(3-nitrophenyl)-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide is O=C(NN1C(c2cccc([N+](=O)[O-])c2)=Nc2c(-c3ccccc3Cl)n[nH]c2C1I)c1cccnc1.

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

The InChIKey is BYXHGYODMZHYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClIN7O3/c24-17-9-2-1-8-16(17)18-19-20(29-28-18)21(25)31(30-23(33)14-6-4-10-26-12-14)22(27-19)13-5-3-7-15(11-13)32(34)35/h1-12,21H,(H,28,29)(H,30,33).

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

N-[3-(2-chlorophenyl)-7-iodo-5-(3-nitrophenyl)-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide has a molecular weight of 599.78 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chlorophenyl)-7-iodo-5-(3-nitrophenyl)-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide is sourced from PubChem (CID 45110673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).