2-bromo-6-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]aniline

C12H10BrN5O — CID 65196260

IUPAC2-bromo-6-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCn1ccc(-c2noc(-c3cccc(Br)c3N)n2)n1
InChIInChI=1S/C12H10BrN5O/c1-18-6-5-9(16-18)11-15-12(19-17-11)7-3-2-4-8(13)10(7)14/h2-6H,14H2,1H3
InChIKeyPFKUNEPLGGRBQK-UHFFFAOYSA-N
MW320.15 g/mol
LogP2.48
Rot. Bonds2

About 2-bromo-6-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]aniline

2-bromo-6-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 65196260) has the molecular formula C12H10BrN5O and a molecular weight of 320.15 g/mol. Its IUPAC name is 2-bromo-6-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-bromo-6-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID65196260
Molecular FormulaC12H10BrN5O
Molecular Weight320.15 g/mol
Exact Mass319.01
IUPAC Name2-bromo-6-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCn1ccc(-c2noc(-c3cccc(Br)c3N)n2)n1
InChIInChI=1S/C12H10BrN5O/c1-18-6-5-9(16-18)11-15-12(19-17-11)7-3-2-4-8(13)10(7)14/h2-6H,14H2,1H3
InChIKeyPFKUNEPLGGRBQK-UHFFFAOYSA-N
XLogP2.48
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-bromo-6-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 65196260) is 2-bromo-6-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-bromo-6-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-bromo-6-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]aniline is Cn1ccc(-c2noc(-c3cccc(Br)c3N)n2)n1.
What is the InChIKey of 2-bromo-6-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is PFKUNEPLGGRBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5O/c1-18-6-5-9(16-18)11-15-12(19-17-11)7-3-2-4-8(13)10(7)14/h2-6H,14H2,1H3.
What are the key properties of 2-bromo-6-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
2-bromo-6-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 320.15 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 65196260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).