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

C21H20N4O — CID 16731072

IUPAC4-(3-ethylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one
SMILESCCc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1
InChIInChI=1S/C21H20N4O/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/h5-13H,4H2,1-3H3
InChIKeySNKZSPGUIRDLEX-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.56
Rot. Bonds3

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

4-(3-ethylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one (PubChem CID 16731072) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 4-(3-ethylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one.

Molecular Properties

Compound Name4-(3-ethylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one
PubChem CID16731072
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name4-(3-ethylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one
SMILESCCc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1
InChIInChI=1S/C21H20N4O/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/h5-13H,4H2,1-3H3
InChIKeySNKZSPGUIRDLEX-UHFFFAOYSA-N
XLogP3.56
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one?
The IUPAC name of 4-(3-ethylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one (CID 16731072) is 4-(3-ethylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one.
What is the SMILES notation for 4-(3-ethylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one?
The canonical SMILES for 4-(3-ethylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one is CCc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1.
What is the InChIKey of 4-(3-ethylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one?
The InChIKey is SNKZSPGUIRDLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/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/h5-13H,4H2,1-3H3.
What are the key properties of 4-(3-ethylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one?
4-(3-ethylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one has a molecular weight of 344.42 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one is sourced from PubChem (CID 16731072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).