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

C9H3F6N3O2S — CID 141497297

IUPAC3-(trifluoromethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)nn1-c1nc(C(F)(F)F)cs1
InChIInChI=1S/C9H3F6N3O2S/c10-8(11,12)4-1-3(6(19)20)18(17-4)7-16-5(2-21-7)9(13,14)15/h1-2H,(H,19,20)
InChIKeyTYEQOJGDDOADEZ-UHFFFAOYSA-N
MW331.20 g/mol
LogP3.06
Rot. Bonds2

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

3-(trifluoromethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid (PubChem CID 141497297) has the molecular formula C9H3F6N3O2S and a molecular weight of 331.20 g/mol. Its IUPAC name is 3-(trifluoromethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(trifluoromethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid
PubChem CID141497297
Molecular FormulaC9H3F6N3O2S
Molecular Weight331.20 g/mol
Exact Mass330.99
IUPAC Name3-(trifluoromethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)nn1-c1nc(C(F)(F)F)cs1
InChIInChI=1S/C9H3F6N3O2S/c10-8(11,12)4-1-3(6(19)20)18(17-4)7-16-5(2-21-7)9(13,14)15/h1-2H,(H,19,20)
InChIKeyTYEQOJGDDOADEZ-UHFFFAOYSA-N
XLogP3.06
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-(trifluoromethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid (CID 141497297) is 3-(trifluoromethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(trifluoromethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(trifluoromethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid is O=C(O)c1cc(C(F)(F)F)nn1-c1nc(C(F)(F)F)cs1.
What is the InChIKey of 3-(trifluoromethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid?
The InChIKey is TYEQOJGDDOADEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F6N3O2S/c10-8(11,12)4-1-3(6(19)20)18(17-4)7-16-5(2-21-7)9(13,14)15/h1-2H,(H,19,20).
What are the key properties of 3-(trifluoromethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid?
3-(trifluoromethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid has a molecular weight of 331.20 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 141497297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).