2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C12H12F3N3O2S — CID 1496716

IUPAC2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)c1cc(C(F)(F)F)n(-c2nc(C(=O)O)cs2)n1
InChIInChI=1S/C12H12F3N3O2S/c1-11(2,3)7-4-8(12(13,14)15)18(17-7)10-16-6(5-21-10)9(19)20/h4-5H,1-3H3,(H,19,20)
InChIKeyBFNBCRSPGLMNEH-UHFFFAOYSA-N
MW319.31 g/mol
LogP3.34
Rot. Bonds2

About 2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 1496716) has the molecular formula C12H12F3N3O2S and a molecular weight of 319.31 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID1496716
Molecular FormulaC12H12F3N3O2S
Molecular Weight319.31 g/mol
Exact Mass319.06
IUPAC Name2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)c1cc(C(F)(F)F)n(-c2nc(C(=O)O)cs2)n1
InChIInChI=1S/C12H12F3N3O2S/c1-11(2,3)7-4-8(12(13,14)15)18(17-7)10-16-6(5-21-10)9(19)20/h4-5H,1-3H3,(H,19,20)
InChIKeyBFNBCRSPGLMNEH-UHFFFAOYSA-N
XLogP3.34
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 1496716) is 2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is CC(C)(C)c1cc(C(F)(F)F)n(-c2nc(C(=O)O)cs2)n1.
What is the InChIKey of 2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is BFNBCRSPGLMNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2S/c1-11(2,3)7-4-8(12(13,14)15)18(17-7)10-16-6(5-21-10)9(19)20/h4-5H,1-3H3,(H,19,20).
What are the key properties of 2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 319.31 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 1496716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).