4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole

C24H16ClFN4O2S — CID 2840072

About 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole

4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole (PubChem CID 2840072) has the molecular formula C24H16ClFN4O2S and a molecular weight of 478.94 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
• PubChem CID: 2840072
• Molecular Formula: C24H16ClFN4O2S
• Molecular Weight: 478.94 g/mol
• Exact Mass: 478.07
• IUPAC Name: 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
• SMILES: O=[N+]([O-])c1cccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)C(c3ccc(F)cc3)C2)c1
• InChI: InChI=1S/C24H16ClFN4O2S/c25-18-8-4-15(5-9-18)22-14-33-24(27-22)29-23(16-6-10-19(26)11-7-16)13-21(28-29)17-2-1-3-20(12-17)30(31)32/h1-12,14,23H,13H2
• InChIKey: MTZBYMXMMZPFTE-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 71.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.94
LogP ≤ 5	6.87
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 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole?

The IUPAC name of 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole (CID 2840072) is 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole.

What is the SMILES notation for 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole?

The canonical SMILES for 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole is O=[N+]([O-])c1cccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)C(c3ccc(F)cc3)C2)c1.

What is the InChIKey of 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole?

The InChIKey is MTZBYMXMMZPFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN4O2S/c25-18-8-4-15(5-9-18)22-14-33-24(27-22)29-23(16-6-10-19(26)11-7-16)13-21(28-29)17-2-1-3-20(12-17)30(31)32/h1-12,14,23H,13H2.

What are the key properties of 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole?

4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole has a molecular weight of 478.94 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole is sourced from PubChem (CID 2840072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).