4-[3-(3,4-dimethoxyphenyl)-2-(4-methyl-1,3-benzothiazol-2-yl)-3,4-dihydropyrazol-5-yl]phenol

C25H23N3O3S — CID 164888476

About 4-[3-(3,4-dimethoxyphenyl)-2-(4-methyl-1,3-benzothiazol-2-yl)-3,4-dihydropyrazol-5-yl]phenol

4-[3-(3,4-dimethoxyphenyl)-2-(4-methyl-1,3-benzothiazol-2-yl)-3,4-dihydropyrazol-5-yl]phenol (PubChem CID 164888476) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is 4-[3-(3,4-dimethoxyphenyl)-2-(4-methyl-1,3-benzothiazol-2-yl)-3,4-dihydropyrazol-5-yl]phenol.

Molecular Properties

• Compound Name: 4-[3-(3,4-dimethoxyphenyl)-2-(4-methyl-1,3-benzothiazol-2-yl)-3,4-dihydropyrazol-5-yl]phenol
• PubChem CID: 164888476
• Molecular Formula: C25H23N3O3S
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.15
• IUPAC Name: 4-[3-(3,4-dimethoxyphenyl)-2-(4-methyl-1,3-benzothiazol-2-yl)-3,4-dihydropyrazol-5-yl]phenol
• SMILES: COc1ccc(C2CC(c3ccc(O)cc3)=NN2c2nc3c(C)cccc3s2)cc1OC
• InChI: InChI=1S/C25H23N3O3S/c1-15-5-4-6-23-24(15)26-25(32-23)28-20(17-9-12-21(30-2)22(13-17)31-3)14-19(27-28)16-7-10-18(29)11-8-16/h4-13,20,29H,14H2,1-3H3
• InChIKey: FNKBJRIRCQMEKV-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 67.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-2-(4-methyl-1,3-benzothiazol-2-yl)-3,4-dihydropyrazol-5-yl]phenol?

The IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-2-(4-methyl-1,3-benzothiazol-2-yl)-3,4-dihydropyrazol-5-yl]phenol (CID 164888476) is 4-[3-(3,4-dimethoxyphenyl)-2-(4-methyl-1,3-benzothiazol-2-yl)-3,4-dihydropyrazol-5-yl]phenol.

What is the SMILES notation for 4-[3-(3,4-dimethoxyphenyl)-2-(4-methyl-1,3-benzothiazol-2-yl)-3,4-dihydropyrazol-5-yl]phenol?

The canonical SMILES for 4-[3-(3,4-dimethoxyphenyl)-2-(4-methyl-1,3-benzothiazol-2-yl)-3,4-dihydropyrazol-5-yl]phenol is COc1ccc(C2CC(c3ccc(O)cc3)=NN2c2nc3c(C)cccc3s2)cc1OC.

What is the InChIKey of 4-[3-(3,4-dimethoxyphenyl)-2-(4-methyl-1,3-benzothiazol-2-yl)-3,4-dihydropyrazol-5-yl]phenol?

The InChIKey is FNKBJRIRCQMEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-15-5-4-6-23-24(15)26-25(32-23)28-20(17-9-12-21(30-2)22(13-17)31-3)14-19(27-28)16-7-10-18(29)11-8-16/h4-13,20,29H,14H2,1-3H3.

What are the key properties of 4-[3-(3,4-dimethoxyphenyl)-2-(4-methyl-1,3-benzothiazol-2-yl)-3,4-dihydropyrazol-5-yl]phenol?

4-[3-(3,4-dimethoxyphenyl)-2-(4-methyl-1,3-benzothiazol-2-yl)-3,4-dihydropyrazol-5-yl]phenol has a molecular weight of 445.54 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3,4-dimethoxyphenyl)-2-(4-methyl-1,3-benzothiazol-2-yl)-3,4-dihydropyrazol-5-yl]phenol is sourced from PubChem (CID 164888476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).