N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide

C21H27N5O3 — CID 47047537

About N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide

N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide (PubChem CID 47047537) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide.

Molecular Properties

• Compound Name: N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
• PubChem CID: 47047537
• Molecular Formula: C21H27N5O3
• Molecular Weight: 397.48 g/mol
• Exact Mass: 397.21
• IUPAC Name: N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
• SMILES: Cc1cc(C)n(CC(C)CNC(=O)CCC(=O)N2CC(=O)Nc3ccccc32)n1
• InChI: InChI=1S/C21H27N5O3/c1-14(12-26-16(3)10-15(2)24-26)11-22-19(27)8-9-21(29)25-13-20(28)23-17-6-4-5-7-18(17)25/h4-7,10,14H,8-9,11-13H2,1-3H3,(H,22,27)(H,23,28)
• InChIKey: VKVKILBVXHYJMU-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.48
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide?

The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide (CID 47047537) is N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide.

What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide?

The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide is Cc1cc(C)n(CC(C)CNC(=O)CCC(=O)N2CC(=O)Nc3ccccc32)n1.

What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide?

The InChIKey is VKVKILBVXHYJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-14(12-26-16(3)10-15(2)24-26)11-22-19(27)8-9-21(29)25-13-20(28)23-17-6-4-5-7-18(17)25/h4-7,10,14H,8-9,11-13H2,1-3H3,(H,22,27)(H,23,28).

What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide?

N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide has a molecular weight of 397.48 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide is sourced from PubChem (CID 47047537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).