5-[difluoro(methoxy)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylic acid

C9H10F2N2O4 — CID 155892781

IUPAC5-[difluoro(methoxy)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylic acid
SMILESCOC(F)(F)C1CCn2nc(C(=O)O)cc2O1
InChIInChI=1S/C9H10F2N2O4/c1-16-9(10,11)6-2-3-13-7(17-6)4-5(12-13)8(14)15/h4,6H,2-3H2,1H3,(H,14,15)
InChIKeySTMCPOGGBXZPCZ-UHFFFAOYSA-N
MW248.18 g/mol
LogP0.97
Rot. Bonds3

About 5-[difluoro(methoxy)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylic acid

5-[difluoro(methoxy)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylic acid (PubChem CID 155892781) has the molecular formula C9H10F2N2O4 and a molecular weight of 248.18 g/mol. Its IUPAC name is 5-[difluoro(methoxy)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[difluoro(methoxy)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylic acid
PubChem CID155892781
Molecular FormulaC9H10F2N2O4
Molecular Weight248.18 g/mol
Exact Mass248.06
IUPAC Name5-[difluoro(methoxy)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylic acid
SMILESCOC(F)(F)C1CCn2nc(C(=O)O)cc2O1
InChIInChI=1S/C9H10F2N2O4/c1-16-9(10,11)6-2-3-13-7(17-6)4-5(12-13)8(14)15/h4,6H,2-3H2,1H3,(H,14,15)
InChIKeySTMCPOGGBXZPCZ-UHFFFAOYSA-N
XLogP0.97
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.18
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[difluoro(methoxy)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylic acid?
The IUPAC name of 5-[difluoro(methoxy)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylic acid (CID 155892781) is 5-[difluoro(methoxy)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylic acid.
What is the SMILES notation for 5-[difluoro(methoxy)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylic acid?
The canonical SMILES for 5-[difluoro(methoxy)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylic acid is COC(F)(F)C1CCn2nc(C(=O)O)cc2O1.
What is the InChIKey of 5-[difluoro(methoxy)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylic acid?
The InChIKey is STMCPOGGBXZPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O4/c1-16-9(10,11)6-2-3-13-7(17-6)4-5(12-13)8(14)15/h4,6H,2-3H2,1H3,(H,14,15).
What are the key properties of 5-[difluoro(methoxy)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylic acid?
5-[difluoro(methoxy)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylic acid has a molecular weight of 248.18 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro(methoxy)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylic acid is sourced from PubChem (CID 155892781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).