propan-2-yl 2-[4-bromo-2-[2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenoxy]acetate;hydrobromide

C31H30Br2N4O5S — CID 146050821

About propan-2-yl 2-[4-bromo-2-[2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenoxy]acetate;hydrobromide

propan-2-yl 2-[4-bromo-2-[2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenoxy]acetate;hydrobromide (PubChem CID 146050821) has the molecular formula C31H30Br2N4O5S and a molecular weight of 730.48 g/mol. Its IUPAC name is propan-2-yl 2-[4-bromo-2-[2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenoxy]acetate;hydrobromide.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-bromo-2-[2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenoxy]acetate;hydrobromide
• PubChem CID: 146050821
• Molecular Formula: C31H30Br2N4O5S
• Molecular Weight: 730.48 g/mol
• Exact Mass: 728.03
• IUPAC Name: propan-2-yl 2-[4-bromo-2-[2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenoxy]acetate;hydrobromide
• SMILES: Br.Cc1ccc(C)c(C2=NN(c3nc(-c4cc(Br)ccc4OCC(=O)OC(C)C)cs3)C(c3cccc([N+](=O)[O-])c3)C2)c1
• InChI: InChI=1S/C31H29BrN4O5S.BrH/c1-18(2)41-30(37)16-40-29-11-10-22(32)14-25(29)27-17-42-31(33-27)35-28(21-6-5-7-23(13-21)36(38)39)15-26(34-35)24-12-19(3)8-9-20(24)4;/h5-14,17-18,28H,15-16H2,1-4H3;1H
• InChIKey: TYVYVUFEPCZHSI-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 107.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.48
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 propan-2-yl 2-[4-bromo-2-[2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenoxy]acetate;hydrobromide?

The IUPAC name of propan-2-yl 2-[4-bromo-2-[2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenoxy]acetate;hydrobromide (CID 146050821) is propan-2-yl 2-[4-bromo-2-[2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenoxy]acetate;hydrobromide.

What is the SMILES notation for propan-2-yl 2-[4-bromo-2-[2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenoxy]acetate;hydrobromide?

The canonical SMILES for propan-2-yl 2-[4-bromo-2-[2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenoxy]acetate;hydrobromide is Br.Cc1ccc(C)c(C2=NN(c3nc(-c4cc(Br)ccc4OCC(=O)OC(C)C)cs3)C(c3cccc([N+](=O)[O-])c3)C2)c1.

What is the InChIKey of propan-2-yl 2-[4-bromo-2-[2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenoxy]acetate;hydrobromide?

The InChIKey is TYVYVUFEPCZHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrN4O5S.BrH/c1-18(2)41-30(37)16-40-29-11-10-22(32)14-25(29)27-17-42-31(33-27)35-28(21-6-5-7-23(13-21)36(38)39)15-26(34-35)24-12-19(3)8-9-20(24)4;/h5-14,17-18,28H,15-16H2,1-4H3;1H.

What are the key properties of propan-2-yl 2-[4-bromo-2-[2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenoxy]acetate;hydrobromide?

propan-2-yl 2-[4-bromo-2-[2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenoxy]acetate;hydrobromide has a molecular weight of 730.48 g/mol, XLogP of 8.36, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-bromo-2-[2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenoxy]acetate;hydrobromide is sourced from PubChem (CID 146050821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).