ethyl 2-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate

C16H17FN2O5S — CID 169034261

IUPACethyl 2-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(S(C)(=O)=O)cc2F)nn2c1OCCC2
InChIInChI=1S/C16H17FN2O5S/c1-3-23-16(20)13-14(18-19-7-4-8-24-15(13)19)11-6-5-10(9-12(11)17)25(2,21)22/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyKPFXGXGDTNYTNL-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.05
Rot. Bonds4

About ethyl 2-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate

ethyl 2-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate (PubChem CID 169034261) has the molecular formula C16H17FN2O5S and a molecular weight of 368.39 g/mol. Its IUPAC name is ethyl 2-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
PubChem CID169034261
Molecular FormulaC16H17FN2O5S
Molecular Weight368.39 g/mol
Exact Mass368.08
IUPAC Nameethyl 2-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(S(C)(=O)=O)cc2F)nn2c1OCCC2
InChIInChI=1S/C16H17FN2O5S/c1-3-23-16(20)13-14(18-19-7-4-8-24-15(13)19)11-6-5-10(9-12(11)17)25(2,21)22/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyKPFXGXGDTNYTNL-UHFFFAOYSA-N
XLogP2.05
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[2-fluoro-6-(propan-2-ylamino)-3-pyridinyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 166939978
ethyl 2-(4-ethylsulfonyl-2-fluorophenyl)-6-(hydroxymethyl)-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 176831869
benzyl 2-(4-cyano-2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 166939622
ethyl 2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylate
CID 166937059
2-[4-[(dimethylamino)methyl]-2-fluorophenyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid
CID 166939086
N-deuterio-2-(2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 175869935
ethyl 2-(2-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 166939061
ethyl 2-[4-(dimethylsulfamoyl)-2-fluorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 174236384
ethyl 4-(2-fluoro-4-methylsulfanylphenyl)-7-oxa-2,3-diazatricyclo[6.2.1.02,6]undeca-3,5-diene-5-carboxylate
CID 166936586
ethyl 5-[2,4-bis(methylsulfonyl)phenyl]-2H-triazole-4-carboxylate
CID 169401483
N-[4-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-pyridinyl]-2-methylpropanamide
CID 135220702
ethyl (5R)-2-(1,3-dimethylpyrazol-4-yl)-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 169034100

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
The IUPAC name of ethyl 2-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate (CID 169034261) is ethyl 2-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
The canonical SMILES for ethyl 2-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate is CCOC(=O)c1c(-c2ccc(S(C)(=O)=O)cc2F)nn2c1OCCC2.
What is the InChIKey of ethyl 2-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
The InChIKey is KPFXGXGDTNYTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O5S/c1-3-23-16(20)13-14(18-19-7-4-8-24-15(13)19)11-6-5-10(9-12(11)17)25(2,21)22/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of ethyl 2-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
ethyl 2-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate has a molecular weight of 368.39 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate is sourced from PubChem (CID 169034261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).