N-ethyl-6-methyl-2-(1-methyl-3H-pyrazol-1-ium-3-yl)-N-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]pyridine-3-carboxamide

C22H28N5O2+ — CID 161223448

About N-ethyl-6-methyl-2-(1-methyl-3H-pyrazol-1-ium-3-yl)-N-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]pyridine-3-carboxamide

N-ethyl-6-methyl-2-(1-methyl-3H-pyrazol-1-ium-3-yl)-N-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]pyridine-3-carboxamide (PubChem CID 161223448) has the molecular formula C22H28N5O2+ and a molecular weight of 394.50 g/mol. Its IUPAC name is N-ethyl-6-methyl-2-(1-methyl-3H-pyrazol-1-ium-3-yl)-N-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-6-methyl-2-(1-methyl-3H-pyrazol-1-ium-3-yl)-N-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]pyridine-3-carboxamide
• PubChem CID: 161223448
• Molecular Formula: C22H28N5O2+
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.22
• IUPAC Name: N-ethyl-6-methyl-2-(1-methyl-3H-pyrazol-1-ium-3-yl)-N-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]pyridine-3-carboxamide
• SMILES: CCN(C(=O)c1ccc(C)nc1C1C=C[N+](C)=N1)[C@@H](C)COc1ccc(C)cn1
• InChI: InChI=1S/C22H28N5O2/c1-6-27(17(4)14-29-20-10-7-15(2)13-23-20)22(28)18-9-8-16(3)24-21(18)19-11-12-26(5)25-19/h7-13,17,19H,6,14H2,1-5H3/q+1/t17-,19?/m0/s1
• InChIKey: XHVBPZLJXXUOEM-KKFHFHRHSA-N
• XLogP: 3.69
• TPSA: 70.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.50
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-methyl-2-(1-methyl-3H-pyrazol-1-ium-3-yl)-N-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]pyridine-3-carboxamide?

The IUPAC name of N-ethyl-6-methyl-2-(1-methyl-3H-pyrazol-1-ium-3-yl)-N-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]pyridine-3-carboxamide (CID 161223448) is N-ethyl-6-methyl-2-(1-methyl-3H-pyrazol-1-ium-3-yl)-N-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-ethyl-6-methyl-2-(1-methyl-3H-pyrazol-1-ium-3-yl)-N-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]pyridine-3-carboxamide?

The canonical SMILES for N-ethyl-6-methyl-2-(1-methyl-3H-pyrazol-1-ium-3-yl)-N-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]pyridine-3-carboxamide is CCN(C(=O)c1ccc(C)nc1C1C=C[N+](C)=N1)[C@@H](C)COc1ccc(C)cn1.

What is the InChIKey of N-ethyl-6-methyl-2-(1-methyl-3H-pyrazol-1-ium-3-yl)-N-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]pyridine-3-carboxamide?

The InChIKey is XHVBPZLJXXUOEM-KKFHFHRHSA-N. The full InChI is InChI=1S/C22H28N5O2/c1-6-27(17(4)14-29-20-10-7-15(2)13-23-20)22(28)18-9-8-16(3)24-21(18)19-11-12-26(5)25-19/h7-13,17,19H,6,14H2,1-5H3/q+1/t17-,19?/m0/s1.

What are the key properties of N-ethyl-6-methyl-2-(1-methyl-3H-pyrazol-1-ium-3-yl)-N-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]pyridine-3-carboxamide?

N-ethyl-6-methyl-2-(1-methyl-3H-pyrazol-1-ium-3-yl)-N-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]pyridine-3-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-6-methyl-2-(1-methyl-3H-pyrazol-1-ium-3-yl)-N-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 161223448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).