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

C14H16N8O4 — CID 5297076

IUPACN-[3-(2-methylimidazol-1-yl)propyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nccn1CCCNC(=O)c1nc(Cn2cc([N+](=O)[O-])cn2)no1
InChIInChI=1S/C14H16N8O4/c1-10-15-4-6-20(10)5-2-3-16-13(23)14-18-12(19-26-14)9-21-8-11(7-17-21)22(24)25/h4,6-8H,2-3,5,9H2,1H3,(H,16,23)
InChIKeyYKHHHUUETAGNKW-UHFFFAOYSA-N
MW360.33 g/mol
LogP0.55
Rot. Bonds8

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

N-[3-(2-methylimidazol-1-yl)propyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5297076) has the molecular formula C14H16N8O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is N-[3-(2-methylimidazol-1-yl)propyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methylimidazol-1-yl)propyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID5297076
Molecular FormulaC14H16N8O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC NameN-[3-(2-methylimidazol-1-yl)propyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nccn1CCCNC(=O)c1nc(Cn2cc([N+](=O)[O-])cn2)no1
InChIInChI=1S/C14H16N8O4/c1-10-15-4-6-20(10)5-2-3-16-13(23)14-18-12(19-26-14)9-21-8-11(7-17-21)22(24)25/h4,6-8H,2-3,5,9H2,1H3,(H,16,23)
InChIKeyYKHHHUUETAGNKW-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-(2-methylimidazol-1-yl)propyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[3-(2-methylimidazol-1-yl)propyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 5297076) is N-[3-(2-methylimidazol-1-yl)propyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[3-(2-methylimidazol-1-yl)propyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[3-(2-methylimidazol-1-yl)propyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1nccn1CCCNC(=O)c1nc(Cn2cc([N+](=O)[O-])cn2)no1.
What is the InChIKey of N-[3-(2-methylimidazol-1-yl)propyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is YKHHHUUETAGNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N8O4/c1-10-15-4-6-20(10)5-2-3-16-13(23)14-18-12(19-26-14)9-21-8-11(7-17-21)22(24)25/h4,6-8H,2-3,5,9H2,1H3,(H,16,23).
What are the key properties of N-[3-(2-methylimidazol-1-yl)propyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
N-[3-(2-methylimidazol-1-yl)propyl]-3-[(4-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-(2-methylimidazol-1-yl)propyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5297076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).