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

C12H10BrN5O — CID 107813758

IUPAC2-bromo-5-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCn1cc(-c2noc(-c3ccc(Br)c(N)c3)n2)cn1
InChIInChI=1S/C12H10BrN5O/c1-18-6-8(5-15-18)11-16-12(19-17-11)7-2-3-9(13)10(14)4-7/h2-6H,14H2,1H3
InChIKeyVPYSIPWAJZQBRB-UHFFFAOYSA-N
MW320.15 g/mol
LogP2.48
Rot. Bonds2

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

2-bromo-5-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 107813758) has the molecular formula C12H10BrN5O and a molecular weight of 320.15 g/mol. Its IUPAC name is 2-bromo-5-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-bromo-5-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID107813758
Molecular FormulaC12H10BrN5O
Molecular Weight320.15 g/mol
Exact Mass319.01
IUPAC Name2-bromo-5-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCn1cc(-c2noc(-c3ccc(Br)c(N)c3)n2)cn1
InChIInChI=1S/C12H10BrN5O/c1-18-6-8(5-15-18)11-16-12(19-17-11)7-2-3-9(13)10(14)4-7/h2-6H,14H2,1H3
InChIKeyVPYSIPWAJZQBRB-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-5-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-bromo-5-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 107813758) is 2-bromo-5-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-bromo-5-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-bromo-5-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline is Cn1cc(-c2noc(-c3ccc(Br)c(N)c3)n2)cn1.
What is the InChIKey of 2-bromo-5-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is VPYSIPWAJZQBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5O/c1-18-6-8(5-15-18)11-16-12(19-17-11)7-2-3-9(13)10(14)4-7/h2-6H,14H2,1H3.
What are the key properties of 2-bromo-5-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
2-bromo-5-[3-(1-methylpyrazol-4-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-5-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 107813758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).