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

C13H11N7O4 — CID 5297003

IUPAC3-[(4-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCc1cccnc1)c1nc(Cn2cc([N+](=O)[O-])cn2)no1
InChIInChI=1S/C13H11N7O4/c21-12(15-5-9-2-1-3-14-4-9)13-17-11(18-24-13)8-19-7-10(6-16-19)20(22)23/h1-4,6-7H,5,8H2,(H,15,21)
InChIKeyPGJRLOCBPIBHIP-UHFFFAOYSA-N
MW329.28 g/mol
LogP0.55
Rot. Bonds6

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

3-[(4-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5297003) has the molecular formula C13H11N7O4 and a molecular weight of 329.28 g/mol. Its IUPAC name is 3-[(4-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID5297003
Molecular FormulaC13H11N7O4
Molecular Weight329.28 g/mol
Exact Mass329.09
IUPAC Name3-[(4-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCc1cccnc1)c1nc(Cn2cc([N+](=O)[O-])cn2)no1
InChIInChI=1S/C13H11N7O4/c21-12(15-5-9-2-1-3-14-4-9)13-17-11(18-24-13)8-19-7-10(6-16-19)20(22)23/h1-4,6-7H,5,8H2,(H,15,21)
InChIKeyPGJRLOCBPIBHIP-UHFFFAOYSA-N
XLogP0.55
TPSA141.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(furan-2-carbonylamino)ethyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084615
3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083090
3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 17082926
N-(2-methoxyethyl)-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17082806
3-[(4-nitropyrazol-1-yl)methyl]pyridine
CID 167777500
N-[2-[(4-methylbenzoyl)amino]ethyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084591
3-[(4-bromopyrazol-1-yl)methyl]-N-(pyridin-4-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 16765775
N-(3-morpholin-4-ylpropyl)-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5303250
N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5306458
3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084996
3-[(4-nitropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 5311700
3-[2-(4-methylphenyl)sulfonylethyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53133770

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(4-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide (CID 5297003) is 3-[(4-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(4-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(4-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide is O=C(NCc1cccnc1)c1nc(Cn2cc([N+](=O)[O-])cn2)no1.
What is the InChIKey of 3-[(4-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is PGJRLOCBPIBHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N7O4/c21-12(15-5-9-2-1-3-14-4-9)13-17-11(18-24-13)8-19-7-10(6-16-19)20(22)23/h1-4,6-7H,5,8H2,(H,15,21).
What are the key properties of 3-[(4-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
3-[(4-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 329.28 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5297003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).