3-(4-fluorophenyl)-6-methyl-2-(4-methylsulfonylphenyl)-6H-pyrazolo[5,1-b][1,3]oxazole-5-carboxylic acid

C20H17FN2O5S — CID 18409481

IUPAC3-(4-fluorophenyl)-6-methyl-2-(4-methylsulfonylphenyl)-6H-pyrazolo[5,1-b][1,3]oxazole-5-carboxylic acid
SMILESCC1C=C2OC(c3ccc(S(C)(=O)=O)cc3)=C(c3ccc(F)cc3)N2N1C(=O)O
InChIInChI=1S/C20H17FN2O5S/c1-12-11-17-23(22(12)20(24)25)18(13-3-7-15(21)8-4-13)19(28-17)14-5-9-16(10-6-14)29(2,26)27/h3-12H,1-2H3,(H,24,25)
InChIKeyRIZHKQKARHTKQY-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.53
Rot. Bonds3

About 3-(4-fluorophenyl)-6-methyl-2-(4-methylsulfonylphenyl)-6H-pyrazolo[5,1-b][1,3]oxazole-5-carboxylic acid

3-(4-fluorophenyl)-6-methyl-2-(4-methylsulfonylphenyl)-6H-pyrazolo[5,1-b][1,3]oxazole-5-carboxylic acid (PubChem CID 18409481) has the molecular formula C20H17FN2O5S and a molecular weight of 416.43 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-methyl-2-(4-methylsulfonylphenyl)-6H-pyrazolo[5,1-b][1,3]oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6-methyl-2-(4-methylsulfonylphenyl)-6H-pyrazolo[5,1-b][1,3]oxazole-5-carboxylic acid
PubChem CID18409481
Molecular FormulaC20H17FN2O5S
Molecular Weight416.43 g/mol
Exact Mass416.08
IUPAC Name3-(4-fluorophenyl)-6-methyl-2-(4-methylsulfonylphenyl)-6H-pyrazolo[5,1-b][1,3]oxazole-5-carboxylic acid
SMILESCC1C=C2OC(c3ccc(S(C)(=O)=O)cc3)=C(c3ccc(F)cc3)N2N1C(=O)O
InChIInChI=1S/C20H17FN2O5S/c1-12-11-17-23(22(12)20(24)25)18(13-3-7-15(21)8-4-13)19(28-17)14-5-9-16(10-6-14)29(2,26)27/h3-12H,1-2H3,(H,24,25)
InChIKeyRIZHKQKARHTKQY-UHFFFAOYSA-N
XLogP3.53
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6-methyl-2-(4-methylsulfonylphenyl)-6H-pyrazolo[5,1-b][1,3]oxazole-5-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-6-methyl-2-(4-methylsulfonylphenyl)-6H-pyrazolo[5,1-b][1,3]oxazole-5-carboxylic acid (CID 18409481) is 3-(4-fluorophenyl)-6-methyl-2-(4-methylsulfonylphenyl)-6H-pyrazolo[5,1-b][1,3]oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-6-methyl-2-(4-methylsulfonylphenyl)-6H-pyrazolo[5,1-b][1,3]oxazole-5-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-6-methyl-2-(4-methylsulfonylphenyl)-6H-pyrazolo[5,1-b][1,3]oxazole-5-carboxylic acid is CC1C=C2OC(c3ccc(S(C)(=O)=O)cc3)=C(c3ccc(F)cc3)N2N1C(=O)O.
What is the InChIKey of 3-(4-fluorophenyl)-6-methyl-2-(4-methylsulfonylphenyl)-6H-pyrazolo[5,1-b][1,3]oxazole-5-carboxylic acid?
The InChIKey is RIZHKQKARHTKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O5S/c1-12-11-17-23(22(12)20(24)25)18(13-3-7-15(21)8-4-13)19(28-17)14-5-9-16(10-6-14)29(2,26)27/h3-12H,1-2H3,(H,24,25).
What are the key properties of 3-(4-fluorophenyl)-6-methyl-2-(4-methylsulfonylphenyl)-6H-pyrazolo[5,1-b][1,3]oxazole-5-carboxylic acid?
3-(4-fluorophenyl)-6-methyl-2-(4-methylsulfonylphenyl)-6H-pyrazolo[5,1-b][1,3]oxazole-5-carboxylic acid has a molecular weight of 416.43 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6-methyl-2-(4-methylsulfonylphenyl)-6H-pyrazolo[5,1-b][1,3]oxazole-5-carboxylic acid is sourced from PubChem (CID 18409481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).