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

C10H12F2N2O4 — CID 152599148

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CC(CCOCC(F)F)O2
InChIInChI=1S/C10H12F2N2O4/c11-8(12)5-17-2-1-6-4-14-9(18-6)3-7(13-14)10(15)16/h3,6,8H,1-2,4-5H2,(H,15,16)
InChIKeyYXDMRUMAVGFDLF-UHFFFAOYSA-N
MW262.21 g/mol
LogP1.01
Rot. Bonds6

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

2-[2-(2,2-difluoroethoxy)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid (PubChem CID 152599148) has the molecular formula C10H12F2N2O4 and a molecular weight of 262.21 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid
PubChem CID152599148
Molecular FormulaC10H12F2N2O4
Molecular Weight262.21 g/mol
Exact Mass262.08
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CC(CCOCC(F)F)O2
InChIInChI=1S/C10H12F2N2O4/c11-8(12)5-17-2-1-6-4-14-9(18-6)3-7(13-14)10(15)16/h3,6,8H,1-2,4-5H2,(H,15,16)
InChIKeyYXDMRUMAVGFDLF-UHFFFAOYSA-N
XLogP1.01
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 51.01
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

5H,6H,7H-pyrazolo(3,2-b)(1,3)oxazine-2-carboxylic acid
CID 21941386
5-(difluoromethoxy)-1-methyl-1H-pyrazole-3-carboxylic acid
CID 75357267
2H,3H-pyrazolo(3,2-b)(1,3)oxazole-6-carboxylic acid
CID 82595323
1-methyl-5-(propan-2-yloxy)-1H-pyrazole-3-carboxylic acid
CID 91966300
5-difluoromethoxy-2-methyl-2H-pyrazole-3-carboxylic acid ethyl ester
CID 57574553
3-(difluoromethoxy)-1-methyl-1H-pyrazole-5-carboxylic acid
CID 58542554
methyl 1-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-carboxylate
CID 58542579
1-Methyl-3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-carboxylic acid
CID 58542590
1-Methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrazole-3-carboxylic acid
CID 89873800
1-Methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazole-3-carboxylic acid
CID 89873911
Methyl 1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylate
CID 89874618
5-(2,2,3,3,3-Pentafluoropropoxy)-1-prop-2-enylpyrazole-3-carboxylic acid
CID 89880409

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid (CID 152599148) is 2-[2-(2,2-difluoroethoxy)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid is O=C(O)c1cc2n(n1)CC(CCOCC(F)F)O2.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid?
The InChIKey is YXDMRUMAVGFDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O4/c11-8(12)5-17-2-1-6-4-14-9(18-6)3-7(13-14)10(15)16/h3,6,8H,1-2,4-5H2,(H,15,16).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid?
2-[2-(2,2-difluoroethoxy)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid has a molecular weight of 262.21 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid is sourced from PubChem (CID 152599148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).