methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

C23H29N4O2+ — CID 8710563

About methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium (PubChem CID 8710563) has the molecular formula C23H29N4O2+ and a molecular weight of 393.51 g/mol. Its IUPAC name is methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium.

Molecular Properties

• Compound Name: methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
• PubChem CID: 8710563
• Molecular Formula: C23H29N4O2+
• Molecular Weight: 393.51 g/mol
• Exact Mass: 393.23
• IUPAC Name: methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
• SMILES: Cc1cc(C)c(NC(=O)C[NH+](C)CC(=O)N2CCC(c3ccccc3)=N2)c(C)c1
• InChI: InChI=1S/C23H28N4O2/c1-16-12-17(2)23(18(3)13-16)24-21(28)14-26(4)15-22(29)27-11-10-20(25-27)19-8-6-5-7-9-19/h5-9,12-13H,10-11,14-15H2,1-4H3,(H,24,28)/p+1
• InChIKey: PHLRALUNZGOJGW-UHFFFAOYSA-O
• XLogP: 1.70
• TPSA: 66.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.51
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?

The IUPAC name of methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium (CID 8710563) is methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium.

What is the SMILES notation for methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?

The canonical SMILES for methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium is Cc1cc(C)c(NC(=O)C[NH+](C)CC(=O)N2CCC(c3ccccc3)=N2)c(C)c1.

What is the InChIKey of methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?

The InChIKey is PHLRALUNZGOJGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28N4O2/c1-16-12-17(2)23(18(3)13-16)24-21(28)14-26(4)15-22(29)27-11-10-20(25-27)19-8-6-5-7-9-19/h5-9,12-13H,10-11,14-15H2,1-4H3,(H,24,28)/p+1.

What are the key properties of methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?

methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium has a molecular weight of 393.51 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium is sourced from PubChem (CID 8710563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).