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

C14H13N9O5 — CID 17085030

IUPAC3-[(3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCNC(=O)c1nc(Cn2ccc([N+](=O)[O-])n2)no1)c1cnccn1
InChIInChI=1S/C14H13N9O5/c24-12(9-7-15-2-3-16-9)17-4-5-18-13(25)14-19-10(21-28-14)8-22-6-1-11(20-22)23(26)27/h1-3,6-7H,4-5,8H2,(H,17,24)(H,18,25)
InChIKeyQAPRRXMHZHBGDT-UHFFFAOYSA-N
MW387.32 g/mol
LogP-0.83
Rot. Bonds8

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

3-[(3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17085030) has the molecular formula C14H13N9O5 and a molecular weight of 387.32 g/mol. Its IUPAC name is 3-[(3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17085030
Molecular FormulaC14H13N9O5
Molecular Weight387.32 g/mol
Exact Mass387.10
IUPAC Name3-[(3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCNC(=O)c1nc(Cn2ccc([N+](=O)[O-])n2)no1)c1cnccn1
InChIInChI=1S/C14H13N9O5/c24-12(9-7-15-2-3-16-9)17-4-5-18-13(25)14-19-10(21-28-14)8-22-6-1-11(20-22)23(26)27/h1-3,6-7H,4-5,8H2,(H,17,24)(H,18,25)
InChIKeyQAPRRXMHZHBGDT-UHFFFAOYSA-N
XLogP-0.83
TPSA183.86 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.32
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17085030) is 3-[(3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide is O=C(NCCNC(=O)c1nc(Cn2ccc([N+](=O)[O-])n2)no1)c1cnccn1.
What is the InChIKey of 3-[(3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is QAPRRXMHZHBGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N9O5/c24-12(9-7-15-2-3-16-9)17-4-5-18-13(25)14-19-10(21-28-14)8-22-6-1-11(20-22)23(26)27/h1-3,6-7H,4-5,8H2,(H,17,24)(H,18,25).
What are the key properties of 3-[(3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-[(3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 387.32 g/mol, XLogP of -0.83, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17085030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).