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

C27H23FN4O2S — CID 92652673

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

2-[(3S)-5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-4-(3-nitrophenyl)-1,3-thiazole (PubChem CID 92652673) has the molecular formula C27H23FN4O2S and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-[(3S)-5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-4-(3-nitrophenyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[(3S)-5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-4-(3-nitrophenyl)-1,3-thiazole
• PubChem CID: 92652673
• Molecular Formula: C27H23FN4O2S
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.15
• IUPAC Name: 2-[(3S)-5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-4-(3-nitrophenyl)-1,3-thiazole
• SMILES: CC(C)c1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
• InChI: InChI=1S/C27H23FN4O2S/c1-17(2)18-6-8-20(9-7-18)26-15-24(19-10-12-22(28)13-11-19)30-31(26)27-29-25(16-35-27)21-4-3-5-23(14-21)32(33)34/h3-14,16-17,26H,15H2,1-2H3/t26-/m0/s1
• InChIKey: NFBOZBFJLKAIFU-SANMLTNESA-N
• XLogP: 7.34
• TPSA: 71.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	7.34
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 2-[(3S)-5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-4-(3-nitrophenyl)-1,3-thiazole?

The IUPAC name of 2-[(3S)-5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-4-(3-nitrophenyl)-1,3-thiazole (CID 92652673) is 2-[(3S)-5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-4-(3-nitrophenyl)-1,3-thiazole.

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

The canonical SMILES for 2-[(3S)-5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-4-(3-nitrophenyl)-1,3-thiazole is CC(C)c1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1.

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

The InChIKey is NFBOZBFJLKAIFU-SANMLTNESA-N. The full InChI is InChI=1S/C27H23FN4O2S/c1-17(2)18-6-8-20(9-7-18)26-15-24(19-10-12-22(28)13-11-19)30-31(26)27-29-25(16-35-27)21-4-3-5-23(14-21)32(33)34/h3-14,16-17,26H,15H2,1-2H3/t26-/m0/s1.

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

2-[(3S)-5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-4-(3-nitrophenyl)-1,3-thiazole has a molecular weight of 486.57 g/mol, XLogP of 7.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-4-(3-nitrophenyl)-1,3-thiazole is sourced from PubChem (CID 92652673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).