3-[4-[1-(1H-indazol-5-yl)-2-(3-pyrazol-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid

C29H24N4O2 — CID 66802599

About 3-[4-[1-(1H-indazol-5-yl)-2-(3-pyrazol-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid

3-[4-[1-(1H-indazol-5-yl)-2-(3-pyrazol-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66802599) has the molecular formula C29H24N4O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 3-[4-[1-(1H-indazol-5-yl)-2-(3-pyrazol-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[1-(1H-indazol-5-yl)-2-(3-pyrazol-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 66802599
• Molecular Formula: C29H24N4O2
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.19
• IUPAC Name: 3-[4-[1-(1H-indazol-5-yl)-2-(3-pyrazol-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
• SMILES: CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccc(-n2cccn2)c1
• InChI: InChI=1S/C29H24N4O2/c1-2-26(22-5-3-6-25(18-22)33-16-4-15-31-33)29(23-12-13-27-24(17-23)19-30-32-27)21-10-7-20(8-11-21)9-14-28(34)35/h3-19H,2H2,1H3,(H,30,32)(H,34,35)
• InChIKey: SEOPGWNWPURLNR-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 83.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[1-(1H-indazol-5-yl)-2-(3-pyrazol-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[1-(1H-indazol-5-yl)-2-(3-pyrazol-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66802599) is 3-[4-[1-(1H-indazol-5-yl)-2-(3-pyrazol-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-[1-(1H-indazol-5-yl)-2-(3-pyrazol-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-[1-(1H-indazol-5-yl)-2-(3-pyrazol-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid is CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccc(-n2cccn2)c1.

What is the InChIKey of 3-[4-[1-(1H-indazol-5-yl)-2-(3-pyrazol-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid?

The InChIKey is SEOPGWNWPURLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O2/c1-2-26(22-5-3-6-25(18-22)33-16-4-15-31-33)29(23-12-13-27-24(17-23)19-30-32-27)21-10-7-20(8-11-21)9-14-28(34)35/h3-19H,2H2,1H3,(H,30,32)(H,34,35).

What are the key properties of 3-[4-[1-(1H-indazol-5-yl)-2-(3-pyrazol-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid?

3-[4-[1-(1H-indazol-5-yl)-2-(3-pyrazol-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 460.54 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-(1H-indazol-5-yl)-2-(3-pyrazol-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66802599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).