5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole

C29H20ClN3O2 — CID 67499287

About 5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole

5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole (PubChem CID 67499287) has the molecular formula C29H20ClN3O2 and a molecular weight of 477.95 g/mol. Its IUPAC name is 5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole.

Molecular Properties

• Compound Name: 5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole
• PubChem CID: 67499287
• Molecular Formula: C29H20ClN3O2
• Molecular Weight: 477.95 g/mol
• Exact Mass: 477.12
• IUPAC Name: 5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole
• SMILES: O=[N+]([O-])c1ccc(N2N=C(c3ccc(C#Cc4ccc(Cl)cc4)cc3)CC2c2ccccc2)cc1
• InChI: InChI=1S/C29H20ClN3O2/c30-25-14-10-22(11-15-25)7-6-21-8-12-23(13-9-21)28-20-29(24-4-2-1-3-5-24)32(31-28)26-16-18-27(19-17-26)33(34)35/h1-5,8-19,29H,20H2
• InChIKey: LEJNQEFLRPDWRE-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 58.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.95
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole?

The IUPAC name of 5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole (CID 67499287) is 5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole.

What is the SMILES notation for 5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole?

The canonical SMILES for 5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole is O=[N+]([O-])c1ccc(N2N=C(c3ccc(C#Cc4ccc(Cl)cc4)cc3)CC2c2ccccc2)cc1.

What is the InChIKey of 5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole?

The InChIKey is LEJNQEFLRPDWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClN3O2/c30-25-14-10-22(11-15-25)7-6-21-8-12-23(13-9-21)28-20-29(24-4-2-1-3-5-24)32(31-28)26-16-18-27(19-17-26)33(34)35/h1-5,8-19,29H,20H2.

What are the key properties of 5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole?

5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole has a molecular weight of 477.95 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 67499287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).