5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(furan-3-yl)-1,2,4-oxadiazole

C10H6BrN5O4 — CID 56801917

IUPAC5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(furan-3-yl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1nn(Cc2nc(-c3ccoc3)no2)cc1Br
InChIInChI=1S/C10H6BrN5O4/c11-7-3-15(13-10(7)16(17)18)4-8-12-9(14-20-8)6-1-2-19-5-6/h1-3,5H,4H2
InChIKeyCPQWMJRAMJIUDV-UHFFFAOYSA-N
MW340.09 g/mol
LogP2.25
Rot. Bonds4

About 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(furan-3-yl)-1,2,4-oxadiazole

5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(furan-3-yl)-1,2,4-oxadiazole (PubChem CID 56801917) has the molecular formula C10H6BrN5O4 and a molecular weight of 340.09 g/mol. Its IUPAC name is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(furan-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(furan-3-yl)-1,2,4-oxadiazole
PubChem CID56801917
Molecular FormulaC10H6BrN5O4
Molecular Weight340.09 g/mol
Exact Mass338.96
IUPAC Name5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(furan-3-yl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1nn(Cc2nc(-c3ccoc3)no2)cc1Br
InChIInChI=1S/C10H6BrN5O4/c11-7-3-15(13-10(7)16(17)18)4-8-12-9(14-20-8)6-1-2-19-5-6/h1-3,5H,4H2
InChIKeyCPQWMJRAMJIUDV-UHFFFAOYSA-N
XLogP2.25
TPSA113.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.09
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(4-bromothiophen-2-yl)-1,2,4-oxadiazole
CID 55919944
2-[1-[[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol
CID 110006370
4-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine
CID 61175671
4-bromo-3-nitro-1-(thiophen-2-ylmethyl)pyrazole
CID 61059275
4-bromo-1-[(2,6-dichlorophenyl)methyl]-3-nitropyrazole
CID 2992129
1-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-amine
CID 64672459
3-(furan-3-yl)-5-[(5-methyltetrazol-1-yl)methyl]-1,2,4-oxadiazole
CID 75426291
4-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole
CID 61060050
4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-methylbenzamide
CID 114485142
N-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]propan-2-amine
CID 61387851
3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-1-amine
CID 170878751
[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-2-pyridinyl]hydrazine
CID 62470161

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(furan-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(furan-3-yl)-1,2,4-oxadiazole (CID 56801917) is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(furan-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(furan-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(furan-3-yl)-1,2,4-oxadiazole is O=[N+]([O-])c1nn(Cc2nc(-c3ccoc3)no2)cc1Br.
What is the InChIKey of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(furan-3-yl)-1,2,4-oxadiazole?
The InChIKey is CPQWMJRAMJIUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrN5O4/c11-7-3-15(13-10(7)16(17)18)4-8-12-9(14-20-8)6-1-2-19-5-6/h1-3,5H,4H2.
What are the key properties of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(furan-3-yl)-1,2,4-oxadiazole?
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(furan-3-yl)-1,2,4-oxadiazole has a molecular weight of 340.09 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(furan-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 56801917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).