6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine;1-[6-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethanone

C30H25Cl2IN6O3 — CID 159870380

About 6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine;1-[6-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethanone

6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine;1-[6-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethanone (PubChem CID 159870380) has the molecular formula C30H25Cl2IN6O3 and a molecular weight of 715.38 g/mol. Its IUPAC name is 6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine;1-[6-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethanone.

Molecular Properties

• Compound Name: 6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine;1-[6-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethanone
• PubChem CID: 159870380
• Molecular Formula: C30H25Cl2IN6O3
• Molecular Weight: 715.38 g/mol
• Exact Mass: 714.04
• IUPAC Name: 6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine;1-[6-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethanone
• SMILES: COc1ccc(Cn2nc(C(C)=O)c3ccc(Cl)nc32)cc1.COc1ccc(Cn2nc(I)c3ccc(Cl)nc32)cc1
• InChI: InChI=1S/C16H14ClN3O2.C14H11ClIN3O/c1-10(21)15-13-7-8-14(17)18-16(13)20(19-15)9-11-3-5-12(22-2)6-4-11;1-20-10-4-2-9(3-5-10)8-19-14-11(13(16)18-19)6-7-12(15)17-14/h3-8H,9H2,1-2H3;2-7H,8H2,1H3
• InChIKey: NSGPPAZRZKLKIN-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 96.95 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.38
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine;1-[6-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethanone?

The IUPAC name of 6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine;1-[6-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethanone (CID 159870380) is 6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine;1-[6-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethanone.

What is the SMILES notation for 6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine;1-[6-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethanone?

The canonical SMILES for 6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine;1-[6-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethanone is COc1ccc(Cn2nc(C(C)=O)c3ccc(Cl)nc32)cc1.COc1ccc(Cn2nc(I)c3ccc(Cl)nc32)cc1.

What is the InChIKey of 6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine;1-[6-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethanone?

The InChIKey is NSGPPAZRZKLKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2.C14H11ClIN3O/c1-10(21)15-13-7-8-14(17)18-16(13)20(19-15)9-11-3-5-12(22-2)6-4-11;1-20-10-4-2-9(3-5-10)8-19-14-11(13(16)18-19)6-7-12(15)17-14/h3-8H,9H2,1-2H3;2-7H,8H2,1H3.

What are the key properties of 6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine;1-[6-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethanone?

6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine;1-[6-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethanone has a molecular weight of 715.38 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine;1-[6-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethanone is sourced from PubChem (CID 159870380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).