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

C22H15F4N3O3S — CID 58127484

IUPAC1-[[4-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2nc(-c3cc(OCc4cccc(F)c4)cc(C(F)(F)F)c3)cs2)c1
InChIInChI=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)
InChIKeyBMPZJWUZDCKDEK-UHFFFAOYSA-N
MW477.44 g/mol
LogP5.49
Rot. Bonds7

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 Name1-[[4-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID58127484
Molecular FormulaC22H15F4N3O3S
Molecular Weight477.44 g/mol
Exact Mass477.08
IUPAC Name1-[[4-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2nc(-c3cc(OCc4cccc(F)c4)cc(C(F)(F)F)c3)cs2)c1
InChIInChI=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)
InChIKeyBMPZJWUZDCKDEK-UHFFFAOYSA-N
XLogP5.49
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.44
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).