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

C21H15F3N4O3S — CID 58127622

IUPAC1-[[4-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2nc(-c3cc(OCc4ccccn4)cc(C(F)(F)F)c3)cs2)c1
InChIInChI=1S/C21H15F3N4O3S/c22-21(23,24)15-5-13(6-17(7-15)31-11-16-3-1-2-4-25-16)18-12-32-19(27-18)10-28-9-14(8-26-28)20(29)30/h1-9,12H,10-11H2,(H,29,30)
InChIKeyYLIMIYAFDXROKC-UHFFFAOYSA-N
MW460.44 g/mol
LogP4.75
Rot. Bonds7

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

1-[[4-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 58127622) has the molecular formula C21H15F3N4O3S and a molecular weight of 460.44 g/mol. Its IUPAC name is 1-[[4-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID58127622
Molecular FormulaC21H15F3N4O3S
Molecular Weight460.44 g/mol
Exact Mass460.08
IUPAC Name1-[[4-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2nc(-c3cc(OCc4ccccn4)cc(C(F)(F)F)c3)cs2)c1
InChIInChI=1S/C21H15F3N4O3S/c22-21(23,24)15-5-13(6-17(7-15)31-11-16-3-1-2-4-25-16)18-12-32-19(27-18)10-28-9-14(8-26-28)20(29)30/h1-9,12H,10-11H2,(H,29,30)
InChIKeyYLIMIYAFDXROKC-UHFFFAOYSA-N
XLogP4.75
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[4-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid (CID 58127622) is 1-[[4-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[4-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[4-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(Cc2nc(-c3cc(OCc4ccccn4)cc(C(F)(F)F)c3)cs2)c1.
What is the InChIKey of 1-[[4-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is YLIMIYAFDXROKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O3S/c22-21(23,24)15-5-13(6-17(7-15)31-11-16-3-1-2-4-25-16)18-12-32-19(27-18)10-28-9-14(8-26-28)20(29)30/h1-9,12H,10-11H2,(H,29,30).
What are the key properties of 1-[[4-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
1-[[4-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 460.44 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 58127622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).