5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol

C20H15BrF3N3O2S — CID 4873398

About 5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol

5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol (PubChem CID 4873398) has the molecular formula C20H15BrF3N3O2S and a molecular weight of 498.32 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
• PubChem CID: 4873398
• Molecular Formula: C20H15BrF3N3O2S
• Molecular Weight: 498.32 g/mol
• Exact Mass: 497.00
• IUPAC Name: 5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
• SMILES: COc1ccc(-c2csc(N3N=C(c4ccc(Br)cc4)CC3(O)C(F)(F)F)n2)cc1
• InChI: InChI=1S/C20H15BrF3N3O2S/c1-29-15-8-4-13(5-9-15)17-11-30-18(25-17)27-19(28,20(22,23)24)10-16(26-27)12-2-6-14(21)7-3-12/h2-9,11,28H,10H2,1H3
• InChIKey: VEGSVOJSDNGZFF-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 57.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.32
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol?

The IUPAC name of 5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol (CID 4873398) is 5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol.

What is the SMILES notation for 5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol?

The canonical SMILES for 5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol is COc1ccc(-c2csc(N3N=C(c4ccc(Br)cc4)CC3(O)C(F)(F)F)n2)cc1.

What is the InChIKey of 5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol?

The InChIKey is VEGSVOJSDNGZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF3N3O2S/c1-29-15-8-4-13(5-9-15)17-11-30-18(25-17)27-19(28,20(22,23)24)10-16(26-27)12-2-6-14(21)7-3-12/h2-9,11,28H,10H2,1H3.

What are the key properties of 5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol?

5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol has a molecular weight of 498.32 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol is sourced from PubChem (CID 4873398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).