6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline

C29H19BrClN5O2 — CID 4522253

About 6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline

6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline (PubChem CID 4522253) has the molecular formula C29H19BrClN5O2 and a molecular weight of 584.86 g/mol. Its IUPAC name is 6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline.

Molecular Properties

• Compound Name: 6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
• PubChem CID: 4522253
• Molecular Formula: C29H19BrClN5O2
• Molecular Weight: 584.86 g/mol
• Exact Mass: 583.04
• IUPAC Name: 6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
• SMILES: O=[N+]([O-])c1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Br)ccc4n3)C(c3ccccc3Cl)C2)cc1
• InChI: InChI=1S/C29H19BrClN5O2/c30-20-12-15-25-23(16-20)28(19-6-2-1-3-7-19)33-29(32-25)35-27(22-8-4-5-9-24(22)31)17-26(34-35)18-10-13-21(14-11-18)36(37)38/h1-16,27H,17H2
• InChIKey: JWWAJIIEXINAQD-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 84.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.86
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline?

The IUPAC name of 6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline (CID 4522253) is 6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline.

What is the SMILES notation for 6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline?

The canonical SMILES for 6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline is O=[N+]([O-])c1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Br)ccc4n3)C(c3ccccc3Cl)C2)cc1.

What is the InChIKey of 6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline?

The InChIKey is JWWAJIIEXINAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19BrClN5O2/c30-20-12-15-25-23(16-20)28(19-6-2-1-3-7-19)33-29(32-25)35-27(22-8-4-5-9-24(22)31)17-26(34-35)18-10-13-21(14-11-18)36(37)38/h1-16,27H,17H2.

What are the key properties of 6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline?

6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline has a molecular weight of 584.86 g/mol, XLogP of 7.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline is sourced from PubChem (CID 4522253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).