2-[(3R)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole

C32H26N4O2S — CID 98236272

About 2-[(3R)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole

2-[(3R)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole (PubChem CID 98236272) has the molecular formula C32H26N4O2S and a molecular weight of 530.65 g/mol. Its IUPAC name is 2-[(3R)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[(3R)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole
• PubChem CID: 98236272
• Molecular Formula: C32H26N4O2S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.18
• IUPAC Name: 2-[(3R)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole
• SMILES: Cc1ccc(C)c(C2=NN(c3nc(-c4ccc(-c5ccccc5)cc4)cs3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1
• InChI: InChI=1S/C32H26N4O2S/c1-21-11-12-22(2)28(17-21)29-19-31(26-9-6-10-27(18-26)36(37)38)35(34-29)32-33-30(20-39-32)25-15-13-24(14-16-25)23-7-4-3-5-8-23/h3-18,20,31H,19H2,1-2H3/t31-/m1/s1
• InChIKey: VAJDBERCOBTIRR-WJOKGBTCSA-N
• XLogP: 8.36
• TPSA: 71.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	8.36
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-[(3R)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole?

The IUPAC name of 2-[(3R)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole (CID 98236272) is 2-[(3R)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole.

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

The canonical SMILES for 2-[(3R)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole is Cc1ccc(C)c(C2=NN(c3nc(-c4ccc(-c5ccccc5)cc4)cs3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1.

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

The InChIKey is VAJDBERCOBTIRR-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H26N4O2S/c1-21-11-12-22(2)28(17-21)29-19-31(26-9-6-10-27(18-26)36(37)38)35(34-29)32-33-30(20-39-32)25-15-13-24(14-16-25)23-7-4-3-5-8-23/h3-18,20,31H,19H2,1-2H3/t31-/m1/s1.

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

2-[(3R)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole has a molecular weight of 530.65 g/mol, XLogP of 8.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole is sourced from PubChem (CID 98236272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).