5-methyl-1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxylic acid

C16H12F3N3O2S — CID 66939718

IUPAC5-methyl-1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1nc(-c2cccc(C(F)(F)F)c2)cs1
InChIInChI=1S/C16H12F3N3O2S/c1-9-5-12(15(23)24)21-22(9)7-14-20-13(8-25-14)10-3-2-4-11(6-10)16(17,18)19/h2-6,8H,7H2,1H3,(H,23,24)
InChIKeyVJTRJCJDLLTZDG-UHFFFAOYSA-N
MW367.35 g/mol
LogP4.08
Rot. Bonds4

About 5-methyl-1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxylic acid

5-methyl-1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxylic acid (PubChem CID 66939718) has the molecular formula C16H12F3N3O2S and a molecular weight of 367.35 g/mol. Its IUPAC name is 5-methyl-1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxylic acid
PubChem CID66939718
Molecular FormulaC16H12F3N3O2S
Molecular Weight367.35 g/mol
Exact Mass367.06
IUPAC Name5-methyl-1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1nc(-c2cccc(C(F)(F)F)c2)cs1
InChIInChI=1S/C16H12F3N3O2S/c1-9-5-12(15(23)24)21-22(9)7-14-20-13(8-25-14)10-3-2-4-11(6-10)16(17,18)19/h2-6,8H,7H2,1H3,(H,23,24)
InChIKeyVJTRJCJDLLTZDG-UHFFFAOYSA-N
XLogP4.08
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
CID 162444700
3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pentan-3-amine
CID 61337275
ethyl 3-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoate
CID 66939745
ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid
CID 156795689
2-(6-oxo-3-phenylpyridazin-1-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 55829629
4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid
CID 66939544
ethyl 2-[[3-phenyl-6-(trifluoromethyl)indazol-1-yl]methyl]-1,3-thiazole-4-carboxylate
CID 67059764
3-amino-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butanamide;hydrochloride
CID 119708092
ethyl (E)-2-[3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyliminomethyl]but-2-enoate
CID 143872470
4-methoxy-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butanamide
CID 47045100
2-(cyclopropylmethylamino)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 119708085
1-[[4-(3-acetylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 58127895

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxylic acid (CID 66939718) is 5-methyl-1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1Cc1nc(-c2cccc(C(F)(F)F)c2)cs1.
What is the InChIKey of 5-methyl-1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxylic acid?
The InChIKey is VJTRJCJDLLTZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2S/c1-9-5-12(15(23)24)21-22(9)7-14-20-13(8-25-14)10-3-2-4-11(6-10)16(17,18)19/h2-6,8H,7H2,1H3,(H,23,24).
What are the key properties of 5-methyl-1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxylic acid?
5-methyl-1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxylic acid has a molecular weight of 367.35 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 66939718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).