3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide

C16H17N9O5 — CID 17085171

About 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide

3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17085171) has the molecular formula C16H17N9O5 and a molecular weight of 415.37 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17085171
• Molecular Formula: C16H17N9O5
• Molecular Weight: 415.37 g/mol
• Exact Mass: 415.14
• IUPAC Name: 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1nn(Cc2noc(C(=O)NCCNC(=O)c3cnccn3)n2)c(C)c1[N+](=O)[O-]
• InChI: InChI=1S/C16H17N9O5/c1-9-13(25(28)29)10(2)24(22-9)8-12-21-16(30-23-12)15(27)20-6-5-19-14(26)11-7-17-3-4-18-11/h3-4,7H,5-6,8H2,1-2H3,(H,19,26)(H,20,27)
• InChIKey: BDVTZOWBOLOESO-UHFFFAOYSA-N
• XLogP: -0.21
• TPSA: 183.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.37
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17085171) is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1nn(Cc2noc(C(=O)NCCNC(=O)c3cnccn3)n2)c(C)c1[N+](=O)[O-].

What is the InChIKey of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is BDVTZOWBOLOESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N9O5/c1-9-13(25(28)29)10(2)24(22-9)8-12-21-16(30-23-12)15(27)20-6-5-19-14(26)11-7-17-3-4-18-11/h3-4,7H,5-6,8H2,1-2H3,(H,19,26)(H,20,27).

What are the key properties of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?

3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 415.37 g/mol, XLogP of -0.21, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17085171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).