4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one

C21H20N4O2 — CID 16730825

IUPAC4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one
SMILESCOCc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1
InChIInChI=1S/C21H20N4O2/c1-24-20(16-7-8-17-18(12-16)23-10-9-22-17)19(21(26)25(24)2)15-6-4-5-14(11-15)13-27-3/h4-12H,13H2,1-3H3
InChIKeyOWJLLMXRMBEWIM-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.15
Rot. Bonds4

About 4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one

4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one (PubChem CID 16730825) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one.

Molecular Properties

Compound Name4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one
PubChem CID16730825
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one
SMILESCOCc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1
InChIInChI=1S/C21H20N4O2/c1-24-20(16-7-8-17-18(12-16)23-10-9-22-17)19(21(26)25(24)2)15-6-4-5-14(11-15)13-27-3/h4-12H,13H2,1-3H3
InChIKeyOWJLLMXRMBEWIM-UHFFFAOYSA-N
XLogP3.15
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one?
The IUPAC name of 4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one (CID 16730825) is 4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one.
What is the SMILES notation for 4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one?
The canonical SMILES for 4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one is COCc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1.
What is the InChIKey of 4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one?
The InChIKey is OWJLLMXRMBEWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-24-20(16-7-8-17-18(12-16)23-10-9-22-17)19(21(26)25(24)2)15-6-4-5-14(11-15)13-27-3/h4-12H,13H2,1-3H3.
What are the key properties of 4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one?
4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one has a molecular weight of 360.42 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one is sourced from PubChem (CID 16730825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).