4-(3-ethenylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one

C21H18N4O — CID 16731075

IUPAC4-(3-ethenylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one
SMILESC=Cc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1
InChIInChI=1S/C21H18N4O/c1-4-14-6-5-7-15(12-14)19-20(24(2)25(3)21(19)26)16-8-9-17-18(13-16)23-11-10-22-17/h4-13H,1H2,2-3H3
InChIKeyDTNMVWLJMUIORI-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.64
Rot. Bonds3

About 4-(3-ethenylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one

4-(3-ethenylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one (PubChem CID 16731075) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-(3-ethenylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one.

Molecular Properties

Compound Name4-(3-ethenylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one
PubChem CID16731075
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name4-(3-ethenylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one
SMILESC=Cc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1
InChIInChI=1S/C21H18N4O/c1-4-14-6-5-7-15(12-14)19-20(24(2)25(3)21(19)26)16-8-9-17-18(13-16)23-11-10-22-17/h4-13H,1H2,2-3H3
InChIKeyDTNMVWLJMUIORI-UHFFFAOYSA-N
XLogP3.64
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethenylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one?
The IUPAC name of 4-(3-ethenylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one (CID 16731075) is 4-(3-ethenylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one.
What is the SMILES notation for 4-(3-ethenylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one?
The canonical SMILES for 4-(3-ethenylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one is C=Cc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1.
What is the InChIKey of 4-(3-ethenylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one?
The InChIKey is DTNMVWLJMUIORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c1-4-14-6-5-7-15(12-14)19-20(24(2)25(3)21(19)26)16-8-9-17-18(13-16)23-11-10-22-17/h4-13H,1H2,2-3H3.
What are the key properties of 4-(3-ethenylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one?
4-(3-ethenylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one has a molecular weight of 342.40 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethenylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one is sourced from PubChem (CID 16731075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).