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

C12H12F3N3O2S — CID 1498288

IUPAC2-[3-(2-methylpropyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)Cc1cc(C(F)(F)F)n(-c2nc(C(=O)O)cs2)n1
InChIInChI=1S/C12H12F3N3O2S/c1-6(2)3-7-4-9(12(13,14)15)18(17-7)11-16-8(5-21-11)10(19)20/h4-6H,3H2,1-2H3,(H,19,20)
InChIKeySEPHDAXLWMKQLR-UHFFFAOYSA-N
MW319.31 g/mol
LogP3.24
Rot. Bonds4

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

2-[3-(2-methylpropyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 1498288) has the molecular formula C12H12F3N3O2S and a molecular weight of 319.31 g/mol. Its IUPAC name is 2-[3-(2-methylpropyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2-methylpropyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID1498288
Molecular FormulaC12H12F3N3O2S
Molecular Weight319.31 g/mol
Exact Mass319.06
IUPAC Name2-[3-(2-methylpropyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)Cc1cc(C(F)(F)F)n(-c2nc(C(=O)O)cs2)n1
InChIInChI=1S/C12H12F3N3O2S/c1-6(2)3-7-4-9(12(13,14)15)18(17-7)11-16-8(5-21-11)10(19)20/h4-6H,3H2,1-2H3,(H,19,20)
InChIKeySEPHDAXLWMKQLR-UHFFFAOYSA-N
XLogP3.24
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylpropyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(2-methylpropyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 1498288) is 2-[3-(2-methylpropyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(2-methylpropyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(2-methylpropyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is CC(C)Cc1cc(C(F)(F)F)n(-c2nc(C(=O)O)cs2)n1.
What is the InChIKey of 2-[3-(2-methylpropyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SEPHDAXLWMKQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2S/c1-6(2)3-7-4-9(12(13,14)15)18(17-7)11-16-8(5-21-11)10(19)20/h4-6H,3H2,1-2H3,(H,19,20).
What are the key properties of 2-[3-(2-methylpropyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-(2-methylpropyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 319.31 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpropyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 1498288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).