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

C17H15N7O7 — CID 5306458

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

N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5306458) has the molecular formula C17H15N7O7 and a molecular weight of 429.35 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 5306458
• Molecular Formula: C17H15N7O7
• Molecular Weight: 429.35 g/mol
• Exact Mass: 429.10
• IUPAC Name: N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: O=C(NCCNC(=O)c1nc(Cn2cc([N+](=O)[O-])cn2)no1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H15N7O7/c25-15(10-1-2-12-13(5-10)30-9-29-12)18-3-4-19-16(26)17-21-14(22-31-17)8-23-7-11(6-20-23)24(27)28/h1-2,5-7H,3-4,8-9H2,(H,18,25)(H,19,26)
• InChIKey: VAJCYNCZQLMSMO-UHFFFAOYSA-N
• XLogP: 0.11
• TPSA: 176.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.35
LogP ≤ 5	0.11
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 N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 5306458) is N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is O=C(NCCNC(=O)c1nc(Cn2cc([N+](=O)[O-])cn2)no1)c1ccc2c(c1)OCO2.

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

The InChIKey is VAJCYNCZQLMSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O7/c25-15(10-1-2-12-13(5-10)30-9-29-12)18-3-4-19-16(26)17-21-14(22-31-17)8-23-7-11(6-20-23)24(27)28/h1-2,5-7H,3-4,8-9H2,(H,18,25)(H,19,26).

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

N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 429.35 g/mol, XLogP of 0.11, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5306458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).