N-[(4-ethanimidoylphenyl)methyl]-2-[6-[3-nitro-5-(2H-tetrazol-5-yl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide

C25H26N10O4 — CID 90833323

About N-[(4-ethanimidoylphenyl)methyl]-2-[6-[3-nitro-5-(2H-tetrazol-5-yl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide

N-[(4-ethanimidoylphenyl)methyl]-2-[6-[3-nitro-5-(2H-tetrazol-5-yl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide (PubChem CID 90833323) has the molecular formula C25H26N10O4 and a molecular weight of 530.55 g/mol. Its IUPAC name is N-[(4-ethanimidoylphenyl)methyl]-2-[6-[3-nitro-5-(2H-tetrazol-5-yl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4-ethanimidoylphenyl)methyl]-2-[6-[3-nitro-5-(2H-tetrazol-5-yl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide
• PubChem CID: 90833323
• Molecular Formula: C25H26N10O4
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.21
• IUPAC Name: N-[(4-ethanimidoylphenyl)methyl]-2-[6-[3-nitro-5-(2H-tetrazol-5-yl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide
• SMILES: [H]/N=C(\C)c1ccc(CNC(=O)Cn2c(-c3cc(-c4nn[nH]n4)cc([N+](=O)[O-])c3)cnc(NC(C)C)c2=O)cc1
• InChI: InChI=1S/C25H26N10O4/c1-14(2)29-24-25(37)34(13-22(36)27-11-16-4-6-17(7-5-16)15(3)26)21(12-28-24)18-8-19(23-30-32-33-31-23)10-20(9-18)35(38)39/h4-10,12,14,26H,11,13H2,1-3H3,(H,27,36)(H,28,29)(H,30,31,32,33)/b26-15+
• InChIKey: POVGUVRWWQRQNH-CVKSISIWSA-N
• XLogP: 2.52
• TPSA: 197.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethanimidoylphenyl)methyl]-2-[6-[3-nitro-5-(2H-tetrazol-5-yl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide?

The IUPAC name of N-[(4-ethanimidoylphenyl)methyl]-2-[6-[3-nitro-5-(2H-tetrazol-5-yl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide (CID 90833323) is N-[(4-ethanimidoylphenyl)methyl]-2-[6-[3-nitro-5-(2H-tetrazol-5-yl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide.

What is the SMILES notation for N-[(4-ethanimidoylphenyl)methyl]-2-[6-[3-nitro-5-(2H-tetrazol-5-yl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide?

The canonical SMILES for N-[(4-ethanimidoylphenyl)methyl]-2-[6-[3-nitro-5-(2H-tetrazol-5-yl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide is [H]/N=C(\C)c1ccc(CNC(=O)Cn2c(-c3cc(-c4nn[nH]n4)cc([N+](=O)[O-])c3)cnc(NC(C)C)c2=O)cc1.

What is the InChIKey of N-[(4-ethanimidoylphenyl)methyl]-2-[6-[3-nitro-5-(2H-tetrazol-5-yl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide?

The InChIKey is POVGUVRWWQRQNH-CVKSISIWSA-N. The full InChI is InChI=1S/C25H26N10O4/c1-14(2)29-24-25(37)34(13-22(36)27-11-16-4-6-17(7-5-16)15(3)26)21(12-28-24)18-8-19(23-30-32-33-31-23)10-20(9-18)35(38)39/h4-10,12,14,26H,11,13H2,1-3H3,(H,27,36)(H,28,29)(H,30,31,32,33)/b26-15+.

What are the key properties of N-[(4-ethanimidoylphenyl)methyl]-2-[6-[3-nitro-5-(2H-tetrazol-5-yl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide?

N-[(4-ethanimidoylphenyl)methyl]-2-[6-[3-nitro-5-(2H-tetrazol-5-yl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide has a molecular weight of 530.55 g/mol, XLogP of 2.52, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-ethanimidoylphenyl)methyl]-2-[6-[3-nitro-5-(2H-tetrazol-5-yl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide is sourced from PubChem (CID 90833323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).