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

C14H7F4N3O2S — CID 121461897

IUPAC2-[3-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-n2nc(-c3ccc(F)cc3)cc2C(F)(F)F)n1
InChIInChI=1S/C14H7F4N3O2S/c15-8-3-1-7(2-4-8)9-5-11(14(16,17)18)21(20-9)13-19-10(6-24-13)12(22)23/h1-6H,(H,22,23)
InChIKeyQJOXPOLQKMNMLN-UHFFFAOYSA-N
MW357.29 g/mol
LogP3.85
Rot. Bonds3

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

2-[3-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121461897) has the molecular formula C14H7F4N3O2S and a molecular weight of 357.29 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121461897
Molecular FormulaC14H7F4N3O2S
Molecular Weight357.29 g/mol
Exact Mass357.02
IUPAC Name2-[3-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-n2nc(-c3ccc(F)cc3)cc2C(F)(F)F)n1
InChIInChI=1S/C14H7F4N3O2S/c15-8-3-1-7(2-4-8)9-5-11(14(16,17)18)21(20-9)13-19-10(6-24-13)12(22)23/h1-6H,(H,22,23)
InChIKeyQJOXPOLQKMNMLN-UHFFFAOYSA-N
XLogP3.85
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121461897) is 2-[3-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(-n2nc(-c3ccc(F)cc3)cc2C(F)(F)F)n1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is QJOXPOLQKMNMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F4N3O2S/c15-8-3-1-7(2-4-8)9-5-11(14(16,17)18)21(20-9)13-19-10(6-24-13)12(22)23/h1-6H,(H,22,23).
What are the key properties of 2-[3-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 357.29 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121461897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).