ethyl 2-(4-ethylsulfonyl-2-fluorophenyl)-6-(hydroxymethyl)-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-carboxylate

C19H23FN2O6S — CID 176831869

IUPACethyl 2-(4-ethylsulfonyl-2-fluorophenyl)-6-(hydroxymethyl)-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(S(=O)(=O)CC)cc2F)nn2c1OCC(C)(CO)C2
InChIInChI=1S/C19H23FN2O6S/c1-4-27-18(24)15-16(21-22-9-19(3,10-23)11-28-17(15)22)13-7-6-12(8-14(13)20)29(25,26)5-2/h6-8,23H,4-5,9-11H2,1-3H3
InChIKeyIQEHAZVTAGHWRC-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.05
Rot. Bonds6

About ethyl 2-(4-ethylsulfonyl-2-fluorophenyl)-6-(hydroxymethyl)-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-carboxylate

ethyl 2-(4-ethylsulfonyl-2-fluorophenyl)-6-(hydroxymethyl)-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-carboxylate (PubChem CID 176831869) has the molecular formula C19H23FN2O6S and a molecular weight of 426.47 g/mol. Its IUPAC name is ethyl 2-(4-ethylsulfonyl-2-fluorophenyl)-6-(hydroxymethyl)-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-ethylsulfonyl-2-fluorophenyl)-6-(hydroxymethyl)-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-carboxylate
PubChem CID176831869
Molecular FormulaC19H23FN2O6S
Molecular Weight426.47 g/mol
Exact Mass426.13
IUPAC Nameethyl 2-(4-ethylsulfonyl-2-fluorophenyl)-6-(hydroxymethyl)-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(S(=O)(=O)CC)cc2F)nn2c1OCC(C)(CO)C2
InChIInChI=1S/C19H23FN2O6S/c1-4-27-18(24)15-16(21-22-9-19(3,10-23)11-28-17(15)22)13-7-6-12(8-14(13)20)29(25,26)5-2/h6-8,23H,4-5,9-11H2,1-3H3
InChIKeyIQEHAZVTAGHWRC-UHFFFAOYSA-N
XLogP2.05
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethylsulfonyl-2-fluorophenyl)-6-(hydroxymethyl)-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
The IUPAC name of ethyl 2-(4-ethylsulfonyl-2-fluorophenyl)-6-(hydroxymethyl)-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-carboxylate (CID 176831869) is ethyl 2-(4-ethylsulfonyl-2-fluorophenyl)-6-(hydroxymethyl)-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-ethylsulfonyl-2-fluorophenyl)-6-(hydroxymethyl)-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
The canonical SMILES for ethyl 2-(4-ethylsulfonyl-2-fluorophenyl)-6-(hydroxymethyl)-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-carboxylate is CCOC(=O)c1c(-c2ccc(S(=O)(=O)CC)cc2F)nn2c1OCC(C)(CO)C2.
What is the InChIKey of ethyl 2-(4-ethylsulfonyl-2-fluorophenyl)-6-(hydroxymethyl)-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
The InChIKey is IQEHAZVTAGHWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O6S/c1-4-27-18(24)15-16(21-22-9-19(3,10-23)11-28-17(15)22)13-7-6-12(8-14(13)20)29(25,26)5-2/h6-8,23H,4-5,9-11H2,1-3H3.
What are the key properties of ethyl 2-(4-ethylsulfonyl-2-fluorophenyl)-6-(hydroxymethyl)-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
ethyl 2-(4-ethylsulfonyl-2-fluorophenyl)-6-(hydroxymethyl)-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-carboxylate has a molecular weight of 426.47 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethylsulfonyl-2-fluorophenyl)-6-(hydroxymethyl)-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-carboxylate is sourced from PubChem (CID 176831869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).