[2-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenyl] prop-2-enoate

C25H21N3O2 — CID 174686822

About [2-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenyl] prop-2-enoate

[2-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenyl] prop-2-enoate (PubChem CID 174686822) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is [2-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenyl] prop-2-enoate.

Molecular Properties

• Compound Name: [2-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenyl] prop-2-enoate
• PubChem CID: 174686822
• Molecular Formula: C25H21N3O2
• Molecular Weight: 395.46 g/mol
• Exact Mass: 395.16
• IUPAC Name: [2-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenyl] prop-2-enoate
• SMILES: C=CC(=O)Oc1ccccc1/C(=C(/CC)c1ccccc1)c1ccc2[nH]ncc2n1
• InChI: InChI=1S/C25H21N3O2/c1-3-18(17-10-6-5-7-11-17)25(21-15-14-20-22(27-21)16-26-28-20)19-12-8-9-13-23(19)30-24(29)4-2/h4-16H,2-3H2,1H3,(H,26,28)/b25-18+
• InChIKey: OUXIYPSNVMWOFD-XIEYBQDHSA-N
• XLogP: 5.42
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.46
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenyl] prop-2-enoate?

The IUPAC name of [2-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenyl] prop-2-enoate (CID 174686822) is [2-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenyl] prop-2-enoate.

What is the SMILES notation for [2-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenyl] prop-2-enoate?

The canonical SMILES for [2-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccccc1/C(=C(/CC)c1ccccc1)c1ccc2[nH]ncc2n1.

What is the InChIKey of [2-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenyl] prop-2-enoate?

The InChIKey is OUXIYPSNVMWOFD-XIEYBQDHSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-3-18(17-10-6-5-7-11-17)25(21-15-14-20-22(27-21)16-26-28-20)19-12-8-9-13-23(19)30-24(29)4-2/h4-16H,2-3H2,1H3,(H,26,28)/b25-18+.

What are the key properties of [2-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenyl] prop-2-enoate?

[2-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenyl] prop-2-enoate has a molecular weight of 395.46 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenyl] prop-2-enoate is sourced from PubChem (CID 174686822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).