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

C21H16F3N3O3S2 — CID 58127611

IUPAC1-[[4-[3-(2-thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2nc(-c3cc(OCCc4ccsc4)cc(C(F)(F)F)c3)cs2)c1
InChIInChI=1S/C21H16F3N3O3S2/c22-21(23,24)16-5-14(6-17(7-16)30-3-1-13-2-4-31-11-13)18-12-32-19(26-18)10-27-9-15(8-25-27)20(28)29/h2,4-9,11-12H,1,3,10H2,(H,28,29)
InChIKeyHJMPPEDLKHNHAW-UHFFFAOYSA-N
MW479.51 g/mol
LogP5.45
Rot. Bonds8

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

1-[[4-[3-(2-thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 58127611) has the molecular formula C21H16F3N3O3S2 and a molecular weight of 479.51 g/mol. Its IUPAC name is 1-[[4-[3-(2-thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[3-(2-thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID58127611
Molecular FormulaC21H16F3N3O3S2
Molecular Weight479.51 g/mol
Exact Mass479.06
IUPAC Name1-[[4-[3-(2-thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2nc(-c3cc(OCCc4ccsc4)cc(C(F)(F)F)c3)cs2)c1
InChIInChI=1S/C21H16F3N3O3S2/c22-21(23,24)16-5-14(6-17(7-16)30-3-1-13-2-4-31-11-13)18-12-32-19(26-18)10-27-9-15(8-25-27)20(28)29/h2,4-9,11-12H,1,3,10H2,(H,28,29)
InChIKeyHJMPPEDLKHNHAW-UHFFFAOYSA-N
XLogP5.45
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.51
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(2-thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[4-[3-(2-thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid (CID 58127611) is 1-[[4-[3-(2-thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[4-[3-(2-thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[4-[3-(2-thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(Cc2nc(-c3cc(OCCc4ccsc4)cc(C(F)(F)F)c3)cs2)c1.
What is the InChIKey of 1-[[4-[3-(2-thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is HJMPPEDLKHNHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3S2/c22-21(23,24)16-5-14(6-17(7-16)30-3-1-13-2-4-31-11-13)18-12-32-19(26-18)10-27-9-15(8-25-27)20(28)29/h2,4-9,11-12H,1,3,10H2,(H,28,29).
What are the key properties of 1-[[4-[3-(2-thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
1-[[4-[3-(2-thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 479.51 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(2-thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 58127611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).