4-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one

C17H19N5O4 — CID 2440164

IUPAC4-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCc1nn(CC(=O)N2c3ccccc3NC(=O)C2(C)C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H19N5O4/c1-10-15(22(25)26)11(2)20(19-10)9-14(23)21-13-8-6-5-7-12(13)18-16(24)17(21,3)4/h5-8H,9H2,1-4H3,(H,18,24)
InChIKeyJHFYWTNLQVRBJR-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.17
Rot. Bonds3

About 4-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one

4-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one (PubChem CID 2440164) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is 4-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name4-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
PubChem CID2440164
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Name4-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCc1nn(CC(=O)N2c3ccccc3NC(=O)C2(C)C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H19N5O4/c1-10-15(22(25)26)11(2)20(19-10)9-14(23)21-13-8-6-5-7-12(13)18-16(24)17(21,3)4/h5-8H,9H2,1-4H3,(H,18,24)
InChIKeyJHFYWTNLQVRBJR-UHFFFAOYSA-N
XLogP2.17
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The IUPAC name of 4-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one (CID 2440164) is 4-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one.
What is the SMILES notation for 4-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The canonical SMILES for 4-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one is Cc1nn(CC(=O)N2c3ccccc3NC(=O)C2(C)C)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The InChIKey is JHFYWTNLQVRBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-10-15(22(25)26)11(2)20(19-10)9-14(23)21-13-8-6-5-7-12(13)18-16(24)17(21,3)4/h5-8H,9H2,1-4H3,(H,18,24).
What are the key properties of 4-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
4-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one has a molecular weight of 357.37 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 2440164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).