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

C14H16N8O4 — CID 5299485

IUPACN-(3-imidazol-1-ylpropyl)-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCCCn2ccnc2)n1
InChIInChI=1S/C14H16N8O4/c1-10-7-12(22(24)25)18-21(10)8-11-17-14(26-19-11)13(23)16-3-2-5-20-6-4-15-9-20/h4,6-7,9H,2-3,5,8H2,1H3,(H,16,23)
InChIKeyIUOCPVLSDUVRRZ-UHFFFAOYSA-N
MW360.33 g/mol
LogP0.55
Rot. Bonds8

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

N-(3-imidazol-1-ylpropyl)-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5299485) has the molecular formula C14H16N8O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID5299485
Molecular FormulaC14H16N8O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC NameN-(3-imidazol-1-ylpropyl)-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCCCn2ccnc2)n1
InChIInChI=1S/C14H16N8O4/c1-10-7-12(22(24)25)18-21(10)8-11-17-14(26-19-11)13(23)16-3-2-5-20-6-4-15-9-20/h4,6-7,9H,2-3,5,8H2,1H3,(H,16,23)
InChIKeyIUOCPVLSDUVRRZ-UHFFFAOYSA-N
XLogP0.55
TPSA146.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 50.55
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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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 5299485) is N-(3-imidazol-1-ylpropyl)-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCCCn2ccnc2)n1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is IUOCPVLSDUVRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N8O4/c1-10-7-12(22(24)25)18-21(10)8-11-17-14(26-19-11)13(23)16-3-2-5-20-6-4-15-9-20/h4,6-7,9H,2-3,5,8H2,1H3,(H,16,23).
What are the key properties of N-(3-imidazol-1-ylpropyl)-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
N-(3-imidazol-1-ylpropyl)-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 360.33 g/mol, XLogP of 0.55, 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-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5299485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).