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

C10H5Br2N5O3S — CID 55919944

IUPAC5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(4-bromothiophen-2-yl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1nn(Cc2nc(-c3cc(Br)cs3)no2)cc1Br
InChIInChI=1S/C10H5Br2N5O3S/c11-5-1-7(21-4-5)9-13-8(20-15-9)3-16-2-6(12)10(14-16)17(18)19/h1-2,4H,3H2
InChIKeyXMEXZLHEBSDXJM-UHFFFAOYSA-N
MW435.06 g/mol
LogP3.48
Rot. Bonds4

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

5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(4-bromothiophen-2-yl)-1,2,4-oxadiazole (PubChem CID 55919944) has the molecular formula C10H5Br2N5O3S and a molecular weight of 435.06 g/mol. Its IUPAC name is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(4-bromothiophen-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(4-bromothiophen-2-yl)-1,2,4-oxadiazole
PubChem CID55919944
Molecular FormulaC10H5Br2N5O3S
Molecular Weight435.06 g/mol
Exact Mass432.85
IUPAC Name5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(4-bromothiophen-2-yl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1nn(Cc2nc(-c3cc(Br)cs3)no2)cc1Br
InChIInChI=1S/C10H5Br2N5O3S/c11-5-1-7(21-4-5)9-13-8(20-15-9)3-16-2-6(12)10(14-16)17(18)19/h1-2,4H,3H2
InChIKeyXMEXZLHEBSDXJM-UHFFFAOYSA-N
XLogP3.48
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.06
LogP ≤ 53.48
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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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(4-bromothiophen-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(4-bromothiophen-2-yl)-1,2,4-oxadiazole (CID 55919944) is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(4-bromothiophen-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(4-bromothiophen-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(4-bromothiophen-2-yl)-1,2,4-oxadiazole is O=[N+]([O-])c1nn(Cc2nc(-c3cc(Br)cs3)no2)cc1Br.
What is the InChIKey of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(4-bromothiophen-2-yl)-1,2,4-oxadiazole?
The InChIKey is XMEXZLHEBSDXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Br2N5O3S/c11-5-1-7(21-4-5)9-13-8(20-15-9)3-16-2-6(12)10(14-16)17(18)19/h1-2,4H,3H2.
What are the key properties of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(4-bromothiophen-2-yl)-1,2,4-oxadiazole?
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(4-bromothiophen-2-yl)-1,2,4-oxadiazole has a molecular weight of 435.06 g/mol, XLogP of 3.48, 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-(4-bromothiophen-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 55919944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).