2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C9H6F3N3O2S — CID 114553888

IUPAC2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCn1nccc1-c1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C9H6F3N3O2S/c1-15-4(2-3-13-15)7-14-6(9(10,11)12)5(18-7)8(16)17/h2-3H,1H3,(H,16,17)
InChIKeyDDVJFNJYVNAYPJ-UHFFFAOYSA-N
MW277.23 g/mol
LogP2.26
Rot. Bonds2

About 2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114553888) has the molecular formula C9H6F3N3O2S and a molecular weight of 277.23 g/mol. Its IUPAC name is 2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID114553888
Molecular FormulaC9H6F3N3O2S
Molecular Weight277.23 g/mol
Exact Mass277.01
IUPAC Name2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCn1nccc1-c1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C9H6F3N3O2S/c1-15-4(2-3-13-15)7-14-6(9(10,11)12)5(18-7)8(16)17/h2-3H,1H3,(H,16,17)
InChIKeyDDVJFNJYVNAYPJ-UHFFFAOYSA-N
XLogP2.26
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 114553888) is 2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is Cn1nccc1-c1nc(C(F)(F)F)c(C(=O)O)s1.
What is the InChIKey of 2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is DDVJFNJYVNAYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O2S/c1-15-4(2-3-13-15)7-14-6(9(10,11)12)5(18-7)8(16)17/h2-3H,1H3,(H,16,17).
What are the key properties of 2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 277.23 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114553888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).