2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid

C9H9F3N2O4 — CID 151439954

IUPAC2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CC(COCC(F)(F)F)O2
InChIInChI=1S/C9H9F3N2O4/c10-9(11,12)4-17-3-5-2-14-7(18-5)1-6(13-14)8(15)16/h1,5H,2-4H2,(H,15,16)
InChIKeyPEHQWQGDYZLLHB-UHFFFAOYSA-N
MW266.17 g/mol
LogP0.92
Rot. Bonds4

About 2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid

2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid (PubChem CID 151439954) has the molecular formula C9H9F3N2O4 and a molecular weight of 266.17 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid
PubChem CID151439954
Molecular FormulaC9H9F3N2O4
Molecular Weight266.17 g/mol
Exact Mass266.05
IUPAC Name2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CC(COCC(F)(F)F)O2
InChIInChI=1S/C9H9F3N2O4/c10-9(11,12)4-17-3-5-2-14-7(18-5)1-6(13-14)8(15)16/h1,5H,2-4H2,(H,15,16)
InChIKeyPEHQWQGDYZLLHB-UHFFFAOYSA-N
XLogP0.92
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.17
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid?
The IUPAC name of 2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid (CID 151439954) is 2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid?
The canonical SMILES for 2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid is O=C(O)c1cc2n(n1)CC(COCC(F)(F)F)O2.
What is the InChIKey of 2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid?
The InChIKey is PEHQWQGDYZLLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O4/c10-9(11,12)4-17-3-5-2-14-7(18-5)1-6(13-14)8(15)16/h1,5H,2-4H2,(H,15,16).
What are the key properties of 2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid?
2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid has a molecular weight of 266.17 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid is sourced from PubChem (CID 151439954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).