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

C9H6F3N3O2S — CID 43670361

IUPAC4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(Cn2ccc(C(F)(F)F)n2)cs1
InChIInChI=1S/C9H6F3N3O2S/c10-9(11,12)6-1-2-15(14-6)3-5-4-18-7(13-5)8(16)17/h1-2,4H,3H2,(H,16,17)
InChIKeyWXEPIXLIMQSQTP-UHFFFAOYSA-N
MW277.23 g/mol
LogP2.10
Rot. Bonds3

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

4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 43670361) has the molecular formula C9H6F3N3O2S and a molecular weight of 277.23 g/mol. Its IUPAC name is 4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID43670361
Molecular FormulaC9H6F3N3O2S
Molecular Weight277.23 g/mol
Exact Mass277.01
IUPAC Name4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(Cn2ccc(C(F)(F)F)n2)cs1
InChIInChI=1S/C9H6F3N3O2S/c10-9(11,12)6-1-2-15(14-6)3-5-4-18-7(13-5)8(16)17/h1-2,4H,3H2,(H,16,17)
InChIKeyWXEPIXLIMQSQTP-UHFFFAOYSA-N
XLogP2.10
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid
CID 63640899
4-(pyrazol-1-ylmethyl)-1,3-thiazole-2-carboxylic acid
CID 43664440
5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid
CID 63377869
N-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 62442544
3-[3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
CID 19576809
2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid
CID 107119607
4-[(2-oxo-1,3-thiazol-3-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 63312694
1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-4-carboxylic acid
CID 116630237
4-[(4-methylsulfonylpyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 165472172
2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 2809216
4-ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458
4-[(4-tert-butylpiperidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 55033011

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole-2-carboxylic acid (CID 43670361) is 4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(Cn2ccc(C(F)(F)F)n2)cs1.
What is the InChIKey of 4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is WXEPIXLIMQSQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O2S/c10-9(11,12)6-1-2-15(14-6)3-5-4-18-7(13-5)8(16)17/h1-2,4H,3H2,(H,16,17).
What are the key properties of 4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 277.23 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 43670361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).