6-chloro-3-ethenyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;6-chloro-3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine

C32H30Cl2N6O2 — CID 160616779

About 6-chloro-3-ethenyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;6-chloro-3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine

6-chloro-3-ethenyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;6-chloro-3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine (PubChem CID 160616779) has the molecular formula C32H30Cl2N6O2 and a molecular weight of 601.54 g/mol. Its IUPAC name is 6-chloro-3-ethenyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;6-chloro-3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 6-chloro-3-ethenyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;6-chloro-3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine
• PubChem CID: 160616779
• Molecular Formula: C32H30Cl2N6O2
• Molecular Weight: 601.54 g/mol
• Exact Mass: 600.18
• IUPAC Name: 6-chloro-3-ethenyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;6-chloro-3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine
• SMILES: C=Cc1nn(Cc2ccc(OC)cc2)c2nc(Cl)ccc12.CCc1nn(Cc2ccc(OC)cc2)c2nc(Cl)ccc12
• InChI: InChI=1S/C16H16ClN3O.C16H14ClN3O/c2*1-3-14-13-8-9-15(17)18-16(13)20(19-14)10-11-4-6-12(21-2)7-5-11/h4-9H,3,10H2,1-2H3;3-9H,1,10H2,2H3
• InChIKey: RGETWADUYOWSBV-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 79.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.54
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-ethenyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;6-chloro-3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine?

The IUPAC name of 6-chloro-3-ethenyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;6-chloro-3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine (CID 160616779) is 6-chloro-3-ethenyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;6-chloro-3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine.

What is the SMILES notation for 6-chloro-3-ethenyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;6-chloro-3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine?

The canonical SMILES for 6-chloro-3-ethenyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;6-chloro-3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine is C=Cc1nn(Cc2ccc(OC)cc2)c2nc(Cl)ccc12.CCc1nn(Cc2ccc(OC)cc2)c2nc(Cl)ccc12.

What is the InChIKey of 6-chloro-3-ethenyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;6-chloro-3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine?

The InChIKey is RGETWADUYOWSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O.C16H14ClN3O/c2*1-3-14-13-8-9-15(17)18-16(13)20(19-14)10-11-4-6-12(21-2)7-5-11/h4-9H,3,10H2,1-2H3;3-9H,1,10H2,2H3.

What are the key properties of 6-chloro-3-ethenyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;6-chloro-3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine?

6-chloro-3-ethenyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;6-chloro-3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine has a molecular weight of 601.54 g/mol, XLogP of 7.49, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-ethenyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;6-chloro-3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 160616779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).