1-[[4-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid

C22H15F4N3O3S — CID 58127484

About 1-[[4-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid

1-[[4-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 58127484) has the molecular formula C22H15F4N3O3S and a molecular weight of 477.44 g/mol. Its IUPAC name is 1-[[4-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
• PubChem CID: 58127484
• Molecular Formula: C22H15F4N3O3S
• Molecular Weight: 477.44 g/mol
• Exact Mass: 477.08
• IUPAC Name: 1-[[4-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
• SMILES: O=C(O)c1cnn(Cc2nc(-c3cc(OCc4cccc(F)c4)cc(C(F)(F)F)c3)cs2)c1
• InChI: InChI=1S/C22H15F4N3O3S/c23-17-3-1-2-13(4-17)11-32-18-6-14(5-16(7-18)22(24,25)26)19-12-33-20(28-19)10-29-9-15(8-27-29)21(30)31/h1-9,12H,10-11H2,(H,30,31)
• InChIKey: BMPZJWUZDCKDEK-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.44
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[[4-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid (CID 58127484) is 1-[[4-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[[4-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[[4-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(Cc2nc(-c3cc(OCc4cccc(F)c4)cc(C(F)(F)F)c3)cs2)c1.

What is the InChIKey of 1-[[4-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?

The InChIKey is BMPZJWUZDCKDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N3O3S/c23-17-3-1-2-13(4-17)11-32-18-6-14(5-16(7-18)22(24,25)26)19-12-33-20(28-19)10-29-9-15(8-27-29)21(30)31/h1-9,12H,10-11H2,(H,30,31).

What are the key properties of 1-[[4-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?

1-[[4-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 477.44 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 58127484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).