1-(4-thiophen-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C12H6F3N3O2S2 — CID 1474440

IUPAC1-(4-thiophen-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc(-c3cccs3)cs2)c1C(F)(F)F
InChIInChI=1S/C12H6F3N3O2S2/c13-12(14,15)9-6(10(19)20)4-16-18(9)11-17-7(5-22-11)8-2-1-3-21-8/h1-5H,(H,19,20)
InChIKeyVDBHEQWWNJWTBU-UHFFFAOYSA-N
MW345.33 g/mol
LogP3.77
Rot. Bonds3

About 1-(4-thiophen-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-(4-thiophen-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 1474440) has the molecular formula C12H6F3N3O2S2 and a molecular weight of 345.33 g/mol. Its IUPAC name is 1-(4-thiophen-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-thiophen-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID1474440
Molecular FormulaC12H6F3N3O2S2
Molecular Weight345.33 g/mol
Exact Mass344.99
IUPAC Name1-(4-thiophen-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc(-c3cccs3)cs2)c1C(F)(F)F
InChIInChI=1S/C12H6F3N3O2S2/c13-12(14,15)9-6(10(19)20)4-16-18(9)11-17-7(5-22-11)8-2-1-3-21-8/h1-5H,(H,19,20)
InChIKeyVDBHEQWWNJWTBU-UHFFFAOYSA-N
XLogP3.77
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-thiophen-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-thiophen-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 1474440) is 1-(4-thiophen-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-thiophen-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-thiophen-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc(-c3cccs3)cs2)c1C(F)(F)F.
What is the InChIKey of 1-(4-thiophen-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is VDBHEQWWNJWTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3N3O2S2/c13-12(14,15)9-6(10(19)20)4-16-18(9)11-17-7(5-22-11)8-2-1-3-21-8/h1-5H,(H,19,20).
What are the key properties of 1-(4-thiophen-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-(4-thiophen-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 345.33 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-thiophen-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 1474440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).