[1-(4-fluorophenyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)pyrazol-5-yl]methyl acetate

C21H17FN4O3 — CID 14033896

IUPAC[1-(4-fluorophenyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)pyrazol-5-yl]methyl acetate
SMILESCC(=O)OCc1cc(-c2nc3ccccc3n(C)c2=O)nn1-c1ccc(F)cc1
InChIInChI=1S/C21H17FN4O3/c1-13(27)29-12-16-11-18(24-26(16)15-9-7-14(22)8-10-15)20-21(28)25(2)19-6-4-3-5-17(19)23-20/h3-11H,12H2,1-2H3
InChIKeyZGHXGDINBKAQII-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.99
Rot. Bonds4

About [1-(4-fluorophenyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)pyrazol-5-yl]methyl acetate

[1-(4-fluorophenyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)pyrazol-5-yl]methyl acetate (PubChem CID 14033896) has the molecular formula C21H17FN4O3 and a molecular weight of 392.39 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)pyrazol-5-yl]methyl acetate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)pyrazol-5-yl]methyl acetate
PubChem CID14033896
Molecular FormulaC21H17FN4O3
Molecular Weight392.39 g/mol
Exact Mass392.13
IUPAC Name[1-(4-fluorophenyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)pyrazol-5-yl]methyl acetate
SMILESCC(=O)OCc1cc(-c2nc3ccccc3n(C)c2=O)nn1-c1ccc(F)cc1
InChIInChI=1S/C21H17FN4O3/c1-13(27)29-12-16-11-18(24-26(16)15-9-7-14(22)8-10-15)20-21(28)25(2)19-6-4-3-5-17(19)23-20/h3-11H,12H2,1-2H3
InChIKeyZGHXGDINBKAQII-UHFFFAOYSA-N
XLogP2.99
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)pyrazol-5-yl]methyl acetate?
The IUPAC name of [1-(4-fluorophenyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)pyrazol-5-yl]methyl acetate (CID 14033896) is [1-(4-fluorophenyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)pyrazol-5-yl]methyl acetate.
What is the SMILES notation for [1-(4-fluorophenyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)pyrazol-5-yl]methyl acetate?
The canonical SMILES for [1-(4-fluorophenyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)pyrazol-5-yl]methyl acetate is CC(=O)OCc1cc(-c2nc3ccccc3n(C)c2=O)nn1-c1ccc(F)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)pyrazol-5-yl]methyl acetate?
The InChIKey is ZGHXGDINBKAQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3/c1-13(27)29-12-16-11-18(24-26(16)15-9-7-14(22)8-10-15)20-21(28)25(2)19-6-4-3-5-17(19)23-20/h3-11H,12H2,1-2H3.
What are the key properties of [1-(4-fluorophenyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)pyrazol-5-yl]methyl acetate?
[1-(4-fluorophenyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)pyrazol-5-yl]methyl acetate has a molecular weight of 392.39 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)pyrazol-5-yl]methyl acetate is sourced from PubChem (CID 14033896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).