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

C18H22N10O7 — CID 17085210

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

N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17085210) has the molecular formula C18H22N10O7 and a molecular weight of 490.44 g/mol. Its IUPAC name is N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17085210
• Molecular Formula: C18H22N10O7
• Molecular Weight: 490.44 g/mol
• Exact Mass: 490.17
• IUPAC Name: N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1nn(CC(=O)NCCNC(=O)c2nc(Cn3nc(C)c([N+](=O)[O-])c3C)no2)c(C)c1[N+](=O)[O-]
• InChI: InChI=1S/C18H22N10O7/c1-9-15(27(31)32)11(3)25(22-9)7-13-21-18(35-24-13)17(30)20-6-5-19-14(29)8-26-12(4)16(28(33)34)10(2)23-26/h5-8H2,1-4H3,(H,19,29)(H,20,30)
• InChIKey: GVUBNNWCMDFQCW-UHFFFAOYSA-N
• XLogP: 0.11
• TPSA: 219.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.44
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 17085210) is N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1nn(CC(=O)NCCNC(=O)c2nc(Cn3nc(C)c([N+](=O)[O-])c3C)no2)c(C)c1[N+](=O)[O-].

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

The InChIKey is GVUBNNWCMDFQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N10O7/c1-9-15(27(31)32)11(3)25(22-9)7-13-21-18(35-24-13)17(30)20-6-5-19-14(29)8-26-12(4)16(28(33)34)10(2)23-26/h5-8H2,1-4H3,(H,19,29)(H,20,30).

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

N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 490.44 g/mol, XLogP of 0.11, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17085210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).