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

C14H8F3N3O2S — CID 1498318

IUPAC2-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-n2nc(-c3ccccc3)cc2C(F)(F)F)n1
InChIInChI=1S/C14H8F3N3O2S/c15-14(16,17)11-6-9(8-4-2-1-3-5-8)19-20(11)13-18-10(7-23-13)12(21)22/h1-7H,(H,21,22)
InChIKeyJOIBUOSJONQSSB-UHFFFAOYSA-N
MW339.30 g/mol
LogP3.71
Rot. Bonds3

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

2-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 1498318) has the molecular formula C14H8F3N3O2S and a molecular weight of 339.30 g/mol. Its IUPAC name is 2-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID1498318
Molecular FormulaC14H8F3N3O2S
Molecular Weight339.30 g/mol
Exact Mass339.03
IUPAC Name2-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-n2nc(-c3ccccc3)cc2C(F)(F)F)n1
InChIInChI=1S/C14H8F3N3O2S/c15-14(16,17)11-6-9(8-4-2-1-3-5-8)19-20(11)13-18-10(7-23-13)12(21)22/h1-7H,(H,21,22)
InChIKeyJOIBUOSJONQSSB-UHFFFAOYSA-N
XLogP3.71
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 1498318) is 2-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(-n2nc(-c3ccccc3)cc2C(F)(F)F)n1.
What is the InChIKey of 2-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JOIBUOSJONQSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O2S/c15-14(16,17)11-6-9(8-4-2-1-3-5-8)19-20(11)13-18-10(7-23-13)12(21)22/h1-7H,(H,21,22).
What are the key properties of 2-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 339.30 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 1498318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).