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

C13H14N8O4 — CID 5296996

IUPACN-(3-imidazol-1-ylpropyl)-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCCn1ccnc1)c1nc(Cn2cc([N+](=O)[O-])cn2)no1
InChIInChI=1S/C13H14N8O4/c22-12(15-2-1-4-19-5-3-14-9-19)13-17-11(18-25-13)8-20-7-10(6-16-20)21(23)24/h3,5-7,9H,1-2,4,8H2,(H,15,22)
InChIKeyBWPSYIXXSHYAAQ-UHFFFAOYSA-N
MW346.31 g/mol
LogP0.24
Rot. Bonds8

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

N-(3-imidazol-1-ylpropyl)-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5296996) has the molecular formula C13H14N8O4 and a molecular weight of 346.31 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID5296996
Molecular FormulaC13H14N8O4
Molecular Weight346.31 g/mol
Exact Mass346.11
IUPAC NameN-(3-imidazol-1-ylpropyl)-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCCn1ccnc1)c1nc(Cn2cc([N+](=O)[O-])cn2)no1
InChIInChI=1S/C13H14N8O4/c22-12(15-2-1-4-19-5-3-14-9-19)13-17-11(18-25-13)8-20-7-10(6-16-20)21(23)24/h3,5-7,9H,1-2,4,8H2,(H,15,22)
InChIKeyBWPSYIXXSHYAAQ-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 5296996) is N-(3-imidazol-1-ylpropyl)-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is O=C(NCCCn1ccnc1)c1nc(Cn2cc([N+](=O)[O-])cn2)no1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is BWPSYIXXSHYAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N8O4/c22-12(15-2-1-4-19-5-3-14-9-19)13-17-11(18-25-13)8-20-7-10(6-16-20)21(23)24/h3,5-7,9H,1-2,4,8H2,(H,15,22).
What are the key properties of N-(3-imidazol-1-ylpropyl)-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
N-(3-imidazol-1-ylpropyl)-3-[(4-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-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5296996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).