3-[4-(2-phenyl-1-pyrazolo[1,5-a]pyridin-5-ylbut-1-enyl)phenyl]prop-2-enoic acid

C26H22N2O2 — CID 66801916

About 3-[4-(2-phenyl-1-pyrazolo[1,5-a]pyridin-5-ylbut-1-enyl)phenyl]prop-2-enoic acid

3-[4-(2-phenyl-1-pyrazolo[1,5-a]pyridin-5-ylbut-1-enyl)phenyl]prop-2-enoic acid (PubChem CID 66801916) has the molecular formula C26H22N2O2 and a molecular weight of 394.47 g/mol. Its IUPAC name is 3-[4-(2-phenyl-1-pyrazolo[1,5-a]pyridin-5-ylbut-1-enyl)phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-(2-phenyl-1-pyrazolo[1,5-a]pyridin-5-ylbut-1-enyl)phenyl]prop-2-enoic acid
• PubChem CID: 66801916
• Molecular Formula: C26H22N2O2
• Molecular Weight: 394.47 g/mol
• Exact Mass: 394.17
• IUPAC Name: 3-[4-(2-phenyl-1-pyrazolo[1,5-a]pyridin-5-ylbut-1-enyl)phenyl]prop-2-enoic acid
• SMILES: CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccn2nccc2c1)c1ccccc1
• InChI: InChI=1S/C26H22N2O2/c1-2-24(20-6-4-3-5-7-20)26(22-15-17-28-23(18-22)14-16-27-28)21-11-8-19(9-12-21)10-13-25(29)30/h3-18H,2H2,1H3,(H,29,30)
• InChIKey: DYMOFISOXSEHAU-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 54.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.47
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-phenyl-1-pyrazolo[1,5-a]pyridin-5-ylbut-1-enyl)phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-(2-phenyl-1-pyrazolo[1,5-a]pyridin-5-ylbut-1-enyl)phenyl]prop-2-enoic acid (CID 66801916) is 3-[4-(2-phenyl-1-pyrazolo[1,5-a]pyridin-5-ylbut-1-enyl)phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-(2-phenyl-1-pyrazolo[1,5-a]pyridin-5-ylbut-1-enyl)phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-(2-phenyl-1-pyrazolo[1,5-a]pyridin-5-ylbut-1-enyl)phenyl]prop-2-enoic acid is CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccn2nccc2c1)c1ccccc1.

What is the InChIKey of 3-[4-(2-phenyl-1-pyrazolo[1,5-a]pyridin-5-ylbut-1-enyl)phenyl]prop-2-enoic acid?

The InChIKey is DYMOFISOXSEHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O2/c1-2-24(20-6-4-3-5-7-20)26(22-15-17-28-23(18-22)14-16-27-28)21-11-8-19(9-12-21)10-13-25(29)30/h3-18H,2H2,1H3,(H,29,30).

What are the key properties of 3-[4-(2-phenyl-1-pyrazolo[1,5-a]pyridin-5-ylbut-1-enyl)phenyl]prop-2-enoic acid?

3-[4-(2-phenyl-1-pyrazolo[1,5-a]pyridin-5-ylbut-1-enyl)phenyl]prop-2-enoic acid has a molecular weight of 394.47 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-phenyl-1-pyrazolo[1,5-a]pyridin-5-ylbut-1-enyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 66801916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).