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

C22H16F3N3O3S — CID 66939443

IUPAC1-[[4-[3-(phenoxymethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2nc(-c3cc(COc4ccccc4)cc(C(F)(F)F)c3)cs2)c1
InChIInChI=1S/C22H16F3N3O3S/c23-22(24,25)17-7-14(12-31-18-4-2-1-3-5-18)6-15(8-17)19-13-32-20(27-19)11-28-10-16(9-26-28)21(29)30/h1-10,13H,11-12H2,(H,29,30)
InChIKeyQTISOMJGUCCQIL-UHFFFAOYSA-N
MW459.45 g/mol
LogP5.35
Rot. Bonds7

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

1-[[4-[3-(phenoxymethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 66939443) has the molecular formula C22H16F3N3O3S and a molecular weight of 459.45 g/mol. Its IUPAC name is 1-[[4-[3-(phenoxymethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[3-(phenoxymethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID66939443
Molecular FormulaC22H16F3N3O3S
Molecular Weight459.45 g/mol
Exact Mass459.09
IUPAC Name1-[[4-[3-(phenoxymethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2nc(-c3cc(COc4ccccc4)cc(C(F)(F)F)c3)cs2)c1
InChIInChI=1S/C22H16F3N3O3S/c23-22(24,25)17-7-14(12-31-18-4-2-1-3-5-18)6-15(8-17)19-13-32-20(27-19)11-28-10-16(9-26-28)21(29)30/h1-10,13H,11-12H2,(H,29,30)
InChIKeyQTISOMJGUCCQIL-UHFFFAOYSA-N
XLogP5.35
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.45
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(phenoxymethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[4-[3-(phenoxymethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid (CID 66939443) is 1-[[4-[3-(phenoxymethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[4-[3-(phenoxymethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[4-[3-(phenoxymethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(Cc2nc(-c3cc(COc4ccccc4)cc(C(F)(F)F)c3)cs2)c1.
What is the InChIKey of 1-[[4-[3-(phenoxymethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is QTISOMJGUCCQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3S/c23-22(24,25)17-7-14(12-31-18-4-2-1-3-5-18)6-15(8-17)19-13-32-20(27-19)11-28-10-16(9-26-28)21(29)30/h1-10,13H,11-12H2,(H,29,30).
What are the key properties of 1-[[4-[3-(phenoxymethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
1-[[4-[3-(phenoxymethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 459.45 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(phenoxymethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 66939443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).