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

C9H6F3N3O2S — CID 737576

IUPAC2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(C(F)(F)F)n(-c2nc(C(=O)O)cs2)n1
InChIInChI=1S/C9H6F3N3O2S/c1-4-2-6(9(10,11)12)15(14-4)8-13-5(3-18-8)7(16)17/h2-3H,1H3,(H,16,17)
InChIKeyFIHDHYCDPQIHTA-UHFFFAOYSA-N
MW277.23 g/mol
LogP2.35
Rot. Bonds2

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

2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 737576) has the molecular formula C9H6F3N3O2S and a molecular weight of 277.23 g/mol. Its IUPAC name is 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID737576
Molecular FormulaC9H6F3N3O2S
Molecular Weight277.23 g/mol
Exact Mass277.01
IUPAC Name2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(C(F)(F)F)n(-c2nc(C(=O)O)cs2)n1
InChIInChI=1S/C9H6F3N3O2S/c1-4-2-6(9(10,11)12)15(14-4)8-13-5(3-18-8)7(16)17/h2-3H,1H3,(H,16,17)
InChIKeyFIHDHYCDPQIHTA-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 737576) is 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is Cc1cc(C(F)(F)F)n(-c2nc(C(=O)O)cs2)n1.
What is the InChIKey of 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FIHDHYCDPQIHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O2S/c1-4-2-6(9(10,11)12)15(14-4)8-13-5(3-18-8)7(16)17/h2-3H,1H3,(H,16,17).
What are the key properties of 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 277.23 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 737576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).