2-[4-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide

C31H23BrN4O4S — CID 2854891

About 2-[4-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide

2-[4-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide (PubChem CID 2854891) has the molecular formula C31H23BrN4O4S and a molecular weight of 627.52 g/mol. Its IUPAC name is 2-[4-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide.

Molecular Properties

• Compound Name: 2-[4-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide
• PubChem CID: 2854891
• Molecular Formula: C31H23BrN4O4S
• Molecular Weight: 627.52 g/mol
• Exact Mass: 626.06
• IUPAC Name: 2-[4-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide
• SMILES: Br.COc1ccc(C2=NN(c3nc(-c4ccc(N5C(=O)c6ccccc6C5=O)cc4)cs3)C(c3ccco3)C2)cc1
• InChI: InChI=1S/C31H22N4O4S.BrH/c1-38-22-14-10-19(11-15-22)25-17-27(28-7-4-16-39-28)35(33-25)31-32-26(18-40-31)20-8-12-21(13-9-20)34-29(36)23-5-2-3-6-24(23)30(34)37;/h2-16,18,27H,17H2,1H3;1H
• InChIKey: NROYBHXYZAQSRK-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 88.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.52
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide?

The IUPAC name of 2-[4-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide (CID 2854891) is 2-[4-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide.

What is the SMILES notation for 2-[4-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide?

The canonical SMILES for 2-[4-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide is Br.COc1ccc(C2=NN(c3nc(-c4ccc(N5C(=O)c6ccccc6C5=O)cc4)cs3)C(c3ccco3)C2)cc1.

What is the InChIKey of 2-[4-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide?

The InChIKey is NROYBHXYZAQSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N4O4S.BrH/c1-38-22-14-10-19(11-15-22)25-17-27(28-7-4-16-39-28)35(33-25)31-32-26(18-40-31)20-8-12-21(13-9-20)34-29(36)23-5-2-3-6-24(23)30(34)37;/h2-16,18,27H,17H2,1H3;1H.

What are the key properties of 2-[4-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide?

2-[4-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide has a molecular weight of 627.52 g/mol, XLogP of 7.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide is sourced from PubChem (CID 2854891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).