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

C13H13F4N3O2S — CID 1498304

IUPAC2-[3-tert-butyl-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)c1cc(C(F)(F)C(F)F)n(-c2nc(C(=O)O)cs2)n1
InChIInChI=1S/C13H13F4N3O2S/c1-12(2,3)7-4-8(13(16,17)10(14)15)20(19-7)11-18-6(5-23-11)9(21)22/h4-5,10H,1-3H3,(H,21,22)
InChIKeyQQHPWFPJPQIACV-UHFFFAOYSA-N
MW351.33 g/mol
LogP3.68
Rot. Bonds4

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

2-[3-tert-butyl-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 1498304) has the molecular formula C13H13F4N3O2S and a molecular weight of 351.33 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-tert-butyl-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID1498304
Molecular FormulaC13H13F4N3O2S
Molecular Weight351.33 g/mol
Exact Mass351.07
IUPAC Name2-[3-tert-butyl-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)c1cc(C(F)(F)C(F)F)n(-c2nc(C(=O)O)cs2)n1
InChIInChI=1S/C13H13F4N3O2S/c1-12(2,3)7-4-8(13(16,17)10(14)15)20(19-7)11-18-6(5-23-11)9(21)22/h4-5,10H,1-3H3,(H,21,22)
InChIKeyQQHPWFPJPQIACV-UHFFFAOYSA-N
XLogP3.68
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 135679458
2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 17039042
11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 17038876
2-(4-tert-butylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 80568443
2-(3-methyl-5-phenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 158102003
2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylic acid
CID 106296014
2-[4-methyl-3-phenyl-5-(4-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 44612019
2-[5-(3,4-difluorophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 59179271
N'-(benzenesulfonyl)-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide
CID 1478061
2-[3-(3-propan-2-yloxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121457656
2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 80568097
2-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 106294835

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-tert-butyl-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 1498304) is 2-[3-tert-butyl-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-tert-butyl-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-tert-butyl-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is CC(C)(C)c1cc(C(F)(F)C(F)F)n(-c2nc(C(=O)O)cs2)n1.
What is the InChIKey of 2-[3-tert-butyl-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is QQHPWFPJPQIACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N3O2S/c1-12(2,3)7-4-8(13(16,17)10(14)15)20(19-7)11-18-6(5-23-11)9(21)22/h4-5,10H,1-3H3,(H,21,22).
What are the key properties of 2-[3-tert-butyl-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-tert-butyl-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 351.33 g/mol, XLogP of 3.68, 4 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-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 1498304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).