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

C10H8F3N3O2S — CID 114556529

IUPAC2-(2-ethylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCn1nccc1-c1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C10H8F3N3O2S/c1-2-16-5(3-4-14-16)8-15-7(10(11,12)13)6(19-8)9(17)18/h3-4H,2H2,1H3,(H,17,18)
InChIKeyRCNITLOQNILUJQ-UHFFFAOYSA-N
MW291.25 g/mol
LogP2.74
Rot. Bonds3

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

2-(2-ethylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114556529) has the molecular formula C10H8F3N3O2S and a molecular weight of 291.25 g/mol. Its IUPAC name is 2-(2-ethylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-ethylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID114556529
Molecular FormulaC10H8F3N3O2S
Molecular Weight291.25 g/mol
Exact Mass291.03
IUPAC Name2-(2-ethylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCn1nccc1-c1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C10H8F3N3O2S/c1-2-16-5(3-4-14-16)8-15-7(10(11,12)13)6(19-8)9(17)18/h3-4H,2H2,1H3,(H,17,18)
InChIKeyRCNITLOQNILUJQ-UHFFFAOYSA-N
XLogP2.74
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2-ethylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 114556529) is 2-(2-ethylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-ethylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2-ethylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is CCn1nccc1-c1nc(C(F)(F)F)c(C(=O)O)s1.
What is the InChIKey of 2-(2-ethylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is RCNITLOQNILUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O2S/c1-2-16-5(3-4-14-16)8-15-7(10(11,12)13)6(19-8)9(17)18/h3-4H,2H2,1H3,(H,17,18).
What are the key properties of 2-(2-ethylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-(2-ethylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 291.25 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114556529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).