3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylic acid

C12H12F3N3O4 — CID 136589668

IUPAC3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylic acid
SMILESCc1nn(C)c(OCC(F)(F)F)c1-c1noc(C)c1C(=O)O
InChIInChI=1S/C12H12F3N3O4/c1-5-7(9-8(11(19)20)6(2)22-17-9)10(18(3)16-5)21-4-12(13,14)15/h4H2,1-3H3,(H,19,20)
InChIKeyGJDUHLCKDAPQBN-UHFFFAOYSA-N
MW319.24 g/mol
LogP2.33
Rot. Bonds4

About 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylic acid

3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylic acid (PubChem CID 136589668) has the molecular formula C12H12F3N3O4 and a molecular weight of 319.24 g/mol. Its IUPAC name is 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylic acid
PubChem CID136589668
Molecular FormulaC12H12F3N3O4
Molecular Weight319.24 g/mol
Exact Mass319.08
IUPAC Name3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylic acid
SMILESCc1nn(C)c(OCC(F)(F)F)c1-c1noc(C)c1C(=O)O
InChIInChI=1S/C12H12F3N3O4/c1-5-7(9-8(11(19)20)6(2)22-17-9)10(18(3)16-5)21-4-12(13,14)15/h4H2,1-3H3,(H,19,20)
InChIKeyGJDUHLCKDAPQBN-UHFFFAOYSA-N
XLogP2.33
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylate
CID 136589667
[3-[1,3-Dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-morpholin-4-ylmethanone
CID 136589681
(3,3-Difluoroazetidin-1-yl)-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone
CID 136589755
(3,3-Difluoropiperidin-1-yl)-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone
CID 136589756
3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(2-hydroxyethyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 136590483
3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(2-methoxyethyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 136590484
[3-[1,3-Dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 136590485
3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 136590486
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone
CID 136590488
2-[3-(5-Methoxy-1,3-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]ethanol
CID 113463537
3-(5-Methoxy-1,3-dimethylpyrazol-4-yl)-5-methyl-1,2-oxazole-4-carboxylic acid
CID 116016380
5-Ethyl-3-(5-methoxy-1,3-dimethylpyrazol-4-yl)-1,2-oxazole-4-carboxylic acid
CID 116016381

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylic acid (CID 136589668) is 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylic acid is Cc1nn(C)c(OCC(F)(F)F)c1-c1noc(C)c1C(=O)O.
What is the InChIKey of 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylic acid?
The InChIKey is GJDUHLCKDAPQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O4/c1-5-7(9-8(11(19)20)6(2)22-17-9)10(18(3)16-5)21-4-12(13,14)15/h4H2,1-3H3,(H,19,20).
What are the key properties of 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylic acid?
3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylic acid has a molecular weight of 319.24 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 136589668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).