3-[(3-nitropyrazol-1-yl)methyl]-N-[(4-pyrrol-1-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide

C18H15N7O4 — CID 5300710

IUPAC3-[(3-nitropyrazol-1-yl)methyl]-N-[(4-pyrrol-1-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCc1ccc(-n2cccc2)cc1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1
InChIInChI=1S/C18H15N7O4/c26-17(19-11-13-3-5-14(6-4-13)23-8-1-2-9-23)18-20-15(22-29-18)12-24-10-7-16(21-24)25(27)28/h1-10H,11-12H2,(H,19,26)
InChIKeyUBFFOGHEXVQPOF-UHFFFAOYSA-N
MW393.36 g/mol
LogP1.94
Rot. Bonds7

About 3-[(3-nitropyrazol-1-yl)methyl]-N-[(4-pyrrol-1-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide

3-[(3-nitropyrazol-1-yl)methyl]-N-[(4-pyrrol-1-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5300710) has the molecular formula C18H15N7O4 and a molecular weight of 393.36 g/mol. Its IUPAC name is 3-[(3-nitropyrazol-1-yl)methyl]-N-[(4-pyrrol-1-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(3-nitropyrazol-1-yl)methyl]-N-[(4-pyrrol-1-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID5300710
Molecular FormulaC18H15N7O4
Molecular Weight393.36 g/mol
Exact Mass393.12
IUPAC Name3-[(3-nitropyrazol-1-yl)methyl]-N-[(4-pyrrol-1-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCc1ccc(-n2cccc2)cc1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1
InChIInChI=1S/C18H15N7O4/c26-17(19-11-13-3-5-14(6-4-13)23-8-1-2-9-23)18-20-15(22-29-18)12-24-10-7-16(21-24)25(27)28/h1-10H,11-12H2,(H,19,26)
InChIKeyUBFFOGHEXVQPOF-UHFFFAOYSA-N
XLogP1.94
TPSA133.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitropyrazol-1-yl)methyl]-N-[(4-pyrrol-1-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(3-nitropyrazol-1-yl)methyl]-N-[(4-pyrrol-1-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 5300710) is 3-[(3-nitropyrazol-1-yl)methyl]-N-[(4-pyrrol-1-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(3-nitropyrazol-1-yl)methyl]-N-[(4-pyrrol-1-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(3-nitropyrazol-1-yl)methyl]-N-[(4-pyrrol-1-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is O=C(NCc1ccc(-n2cccc2)cc1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1.
What is the InChIKey of 3-[(3-nitropyrazol-1-yl)methyl]-N-[(4-pyrrol-1-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is UBFFOGHEXVQPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O4/c26-17(19-11-13-3-5-14(6-4-13)23-8-1-2-9-23)18-20-15(22-29-18)12-24-10-7-16(21-24)25(27)28/h1-10H,11-12H2,(H,19,26).
What are the key properties of 3-[(3-nitropyrazol-1-yl)methyl]-N-[(4-pyrrol-1-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
3-[(3-nitropyrazol-1-yl)methyl]-N-[(4-pyrrol-1-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 393.36 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitropyrazol-1-yl)methyl]-N-[(4-pyrrol-1-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5300710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).