2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-iodophenyl)-1,3-thiazole;hydrobromide

C26H22BrIN4O2S — CID 2839774

About 2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-iodophenyl)-1,3-thiazole;hydrobromide

2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-iodophenyl)-1,3-thiazole;hydrobromide (PubChem CID 2839774) has the molecular formula C26H22BrIN4O2S and a molecular weight of 661.36 g/mol. Its IUPAC name is 2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-iodophenyl)-1,3-thiazole;hydrobromide.

Molecular Properties

• Compound Name: 2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-iodophenyl)-1,3-thiazole;hydrobromide
• PubChem CID: 2839774
• Molecular Formula: C26H22BrIN4O2S
• Molecular Weight: 661.36 g/mol
• Exact Mass: 659.97
• IUPAC Name: 2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-iodophenyl)-1,3-thiazole;hydrobromide
• SMILES: Br.Cc1ccc(C)c(C2=NN(c3nc(-c4ccc(I)cc4)cs3)C(c3cccc([N+](=O)[O-])c3)C2)c1
• InChI: InChI=1S/C26H21IN4O2S.BrH/c1-16-6-7-17(2)22(12-16)23-14-25(19-4-3-5-21(13-19)31(32)33)30(29-23)26-28-24(15-34-26)18-8-10-20(27)11-9-18;/h3-13,15,25H,14H2,1-2H3;1H
• InChIKey: SJUSKTGHRGZJRD-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 71.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.36
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-iodophenyl)-1,3-thiazole;hydrobromide?

The IUPAC name of 2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-iodophenyl)-1,3-thiazole;hydrobromide (CID 2839774) is 2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-iodophenyl)-1,3-thiazole;hydrobromide.

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

The canonical SMILES for 2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-iodophenyl)-1,3-thiazole;hydrobromide is Br.Cc1ccc(C)c(C2=NN(c3nc(-c4ccc(I)cc4)cs3)C(c3cccc([N+](=O)[O-])c3)C2)c1.

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

The InChIKey is SJUSKTGHRGZJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21IN4O2S.BrH/c1-16-6-7-17(2)22(12-16)23-14-25(19-4-3-5-21(13-19)31(32)33)30(29-23)26-28-24(15-34-26)18-8-10-20(27)11-9-18;/h3-13,15,25H,14H2,1-2H3;1H.

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

2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-iodophenyl)-1,3-thiazole;hydrobromide has a molecular weight of 661.36 g/mol, XLogP of 7.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-iodophenyl)-1,3-thiazole;hydrobromide is sourced from PubChem (CID 2839774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).