4-[1-[(2R)-2-but-3-enoxypentyl]-5-(4-methylphenyl)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;molecular hydrogen

C29H32N4O — CID 145029408

About 4-[1-[(2R)-2-but-3-enoxypentyl]-5-(4-methylphenyl)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;molecular hydrogen

4-[1-[(2R)-2-but-3-enoxypentyl]-5-(4-methylphenyl)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;molecular hydrogen (PubChem CID 145029408) has the molecular formula C29H32N4O and a molecular weight of 452.60 g/mol. Its IUPAC name is 4-[1-[(2R)-2-but-3-enoxypentyl]-5-(4-methylphenyl)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[1-[(2R)-2-but-3-enoxypentyl]-5-(4-methylphenyl)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;molecular hydrogen
• PubChem CID: 145029408
• Molecular Formula: C29H32N4O
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.26
• IUPAC Name: 4-[1-[(2R)-2-but-3-enoxypentyl]-5-(4-methylphenyl)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;molecular hydrogen
• SMILES: C=CCCO[C@H](CCC)Cn1ncc2nc(-c3ccc(C)cc3)c(-c3ccc(C#N)cc3)cc21.[H][H]
• InChI: InChI=1S/C29H30N4O.H2/c1-4-6-16-34-25(7-5-2)20-33-28-17-26(23-14-10-22(18-30)11-15-23)29(32-27(28)19-31-33)24-12-8-21(3)9-13-24;/h4,8-15,17,19,25H,1,5-7,16,20H2,2-3H3;1H/t25-;/m1./s1
• InChIKey: MUNSZMRZIHFFJZ-VQIWEWKSSA-N
• XLogP: 6.95
• TPSA: 63.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2R)-2-but-3-enoxypentyl]-5-(4-methylphenyl)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;molecular hydrogen?

The IUPAC name of 4-[1-[(2R)-2-but-3-enoxypentyl]-5-(4-methylphenyl)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;molecular hydrogen (CID 145029408) is 4-[1-[(2R)-2-but-3-enoxypentyl]-5-(4-methylphenyl)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;molecular hydrogen.

What is the SMILES notation for 4-[1-[(2R)-2-but-3-enoxypentyl]-5-(4-methylphenyl)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;molecular hydrogen?

The canonical SMILES for 4-[1-[(2R)-2-but-3-enoxypentyl]-5-(4-methylphenyl)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;molecular hydrogen is C=CCCO[C@H](CCC)Cn1ncc2nc(-c3ccc(C)cc3)c(-c3ccc(C#N)cc3)cc21.[H][H].

What is the InChIKey of 4-[1-[(2R)-2-but-3-enoxypentyl]-5-(4-methylphenyl)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;molecular hydrogen?

The InChIKey is MUNSZMRZIHFFJZ-VQIWEWKSSA-N. The full InChI is InChI=1S/C29H30N4O.H2/c1-4-6-16-34-25(7-5-2)20-33-28-17-26(23-14-10-22(18-30)11-15-23)29(32-27(28)19-31-33)24-12-8-21(3)9-13-24;/h4,8-15,17,19,25H,1,5-7,16,20H2,2-3H3;1H/t25-;/m1./s1.

What are the key properties of 4-[1-[(2R)-2-but-3-enoxypentyl]-5-(4-methylphenyl)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;molecular hydrogen?

4-[1-[(2R)-2-but-3-enoxypentyl]-5-(4-methylphenyl)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;molecular hydrogen has a molecular weight of 452.60 g/mol, XLogP of 6.95, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(2R)-2-but-3-enoxypentyl]-5-(4-methylphenyl)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;molecular hydrogen is sourced from PubChem (CID 145029408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).