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

C11H14F2N2O4 — CID 167413980

IUPAC2-[3-(2,2-difluoroethoxy)propyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CC(CCCOCC(F)F)O2
InChIInChI=1S/C11H14F2N2O4/c12-9(13)6-18-3-1-2-7-5-15-10(19-7)4-8(14-15)11(16)17/h4,7,9H,1-3,5-6H2,(H,16,17)
InChIKeyDCHQUBWLFFKVCD-UHFFFAOYSA-N
MW276.24 g/mol
LogP1.40
Rot. Bonds7

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

2-[3-(2,2-difluoroethoxy)propyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid (PubChem CID 167413980) has the molecular formula C11H14F2N2O4 and a molecular weight of 276.24 g/mol. Its IUPAC name is 2-[3-(2,2-difluoroethoxy)propyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2,2-difluoroethoxy)propyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid
PubChem CID167413980
Molecular FormulaC11H14F2N2O4
Molecular Weight276.24 g/mol
Exact Mass276.09
IUPAC Name2-[3-(2,2-difluoroethoxy)propyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CC(CCCOCC(F)F)O2
InChIInChI=1S/C11H14F2N2O4/c12-9(13)6-18-3-1-2-7-5-15-10(19-7)4-8(14-15)11(16)17/h4,7,9H,1-3,5-6H2,(H,16,17)
InChIKeyDCHQUBWLFFKVCD-UHFFFAOYSA-N
XLogP1.40
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxypropyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid
CID 150525086
2-[2-(2,2,2-trifluoroethoxy)ethoxymethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid
CID 150513468
2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid
CID 150483656
5-[2-(1-fluoroethoxy)ethyl]-N-oxo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 166655099
(6S)-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylic acid
CID 130366723
ethyl 5-(2-phenylmethoxyethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate
CID 150217148
5-(cyclopropylmethoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 167414246
6,6-difluoro-5-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxylic acid
CID 150202601
5-(2,2-difluoroethoxy)-1-methylpyrazole-3-carboxylic acid
CID 130229500
ethyl 5-(trifluoromethoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate
CID 151081053
5-[2-(difluoromethoxy)ethyl]-N-[(3R)-6-(2,2,2-trifluoroethoxymethyl)-3,4-dihydro-2H-chromen-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 151231201
2-(1-ethoxy-2,2,2-trifluoroethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide
CID 151298679

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-difluoroethoxy)propyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid?
The IUPAC name of 2-[3-(2,2-difluoroethoxy)propyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid (CID 167413980) is 2-[3-(2,2-difluoroethoxy)propyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid.
What is the SMILES notation for 2-[3-(2,2-difluoroethoxy)propyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid?
The canonical SMILES for 2-[3-(2,2-difluoroethoxy)propyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid is O=C(O)c1cc2n(n1)CC(CCCOCC(F)F)O2.
What is the InChIKey of 2-[3-(2,2-difluoroethoxy)propyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid?
The InChIKey is DCHQUBWLFFKVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O4/c12-9(13)6-18-3-1-2-7-5-15-10(19-7)4-8(14-15)11(16)17/h4,7,9H,1-3,5-6H2,(H,16,17).
What are the key properties of 2-[3-(2,2-difluoroethoxy)propyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid?
2-[3-(2,2-difluoroethoxy)propyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid has a molecular weight of 276.24 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-difluoroethoxy)propyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid is sourced from PubChem (CID 167413980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).