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

C13H14N8O4 — CID 5299771

IUPACN-(3-imidazol-1-ylpropyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCCn1ccnc1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1
InChIInChI=1S/C13H14N8O4/c22-12(15-3-1-5-19-7-4-14-9-19)13-16-10(18-25-13)8-20-6-2-11(17-20)21(23)24/h2,4,6-7,9H,1,3,5,8H2,(H,15,22)
InChIKeyVAZBIVQVOHXYEH-UHFFFAOYSA-N
MW346.31 g/mol
LogP0.24
Rot. Bonds8

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

N-(3-imidazol-1-ylpropyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5299771) has the molecular formula C13H14N8O4 and a molecular weight of 346.31 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID5299771
Molecular FormulaC13H14N8O4
Molecular Weight346.31 g/mol
Exact Mass346.11
IUPAC NameN-(3-imidazol-1-ylpropyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCCn1ccnc1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1
InChIInChI=1S/C13H14N8O4/c22-12(15-3-1-5-19-7-4-14-9-19)13-16-10(18-25-13)8-20-6-2-11(17-20)21(23)24/h2,4,6-7,9H,1,3,5,8H2,(H,15,22)
InChIKeyVAZBIVQVOHXYEH-UHFFFAOYSA-N
XLogP0.24
TPSA146.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Related Compounds

N-cyclopropyl-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5298143
N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3-[(4-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5297076
N-[3-(1H-imidazol-1-yl)propyl]-3-[(4-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5296996
3-[(4-bromo-1H-pyrazol-1-yl)methyl]-N-[3-(1H-imidazol-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 5299473
N-[3-(1H-imidazol-1-yl)propyl]-3-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5299485
3-[(4-chloro-1H-pyrazol-1-yl)methyl]-N-[3-(1H-imidazol-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 16763697
N-[1-[2-cyanoethyl(methyl)carbamoyl]pyrazol-3-yl]-N-methyl-3-[methyl-(5-nitro-1H-imidazole-2-carbonyl)amino]pyrazole-1-carboxamide
CID 67755490
3-[(3-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5299774
N-methyl-3-[(3-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5299775
3-[(3-nitro-1H-pyrazol-1-yl)methyl]-N-(propan-2-yl)-1,2,4-oxadiazole-5-carboxamide
CID 5299776
N-(2-methoxyethyl)-3-[(3-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5299777
N-[3-(1H-imidazol-1-yl)propyl]-3-[(4-iodo-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5300456

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 5299771) is N-(3-imidazol-1-ylpropyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is O=C(NCCCn1ccnc1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is VAZBIVQVOHXYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N8O4/c22-12(15-3-1-5-19-7-4-14-9-19)13-16-10(18-25-13)8-20-6-2-11(17-20)21(23)24/h2,4,6-7,9H,1,3,5,8H2,(H,15,22).
What are the key properties of N-(3-imidazol-1-ylpropyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
N-(3-imidazol-1-ylpropyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 346.31 g/mol, XLogP of 0.24, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5299771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).