4-bromo-2-(4-bromo-3,5-dimethylpyrazol-1-yl)benzonitrile

C12H9Br2N3 — CID 114902301

IUPAC4-bromo-2-(4-bromo-3,5-dimethylpyrazol-1-yl)benzonitrile
SMILESCc1nn(-c2cc(Br)ccc2C#N)c(C)c1Br
InChIInChI=1S/C12H9Br2N3/c1-7-12(14)8(2)17(16-7)11-5-10(13)4-3-9(11)6-15/h3-5H,1-2H3
InChIKeyGJSFYXYUWXTVIL-UHFFFAOYSA-N
MW355.03 g/mol
LogP3.89
Rot. Bonds1

About 4-bromo-2-(4-bromo-3,5-dimethylpyrazol-1-yl)benzonitrile

4-bromo-2-(4-bromo-3,5-dimethylpyrazol-1-yl)benzonitrile (PubChem CID 114902301) has the molecular formula C12H9Br2N3 and a molecular weight of 355.03 g/mol. Its IUPAC name is 4-bromo-2-(4-bromo-3,5-dimethylpyrazol-1-yl)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(4-bromo-3,5-dimethylpyrazol-1-yl)benzonitrile
PubChem CID114902301
Molecular FormulaC12H9Br2N3
Molecular Weight355.03 g/mol
Exact Mass352.92
IUPAC Name4-bromo-2-(4-bromo-3,5-dimethylpyrazol-1-yl)benzonitrile
SMILESCc1nn(-c2cc(Br)ccc2C#N)c(C)c1Br
InChIInChI=1S/C12H9Br2N3/c1-7-12(14)8(2)17(16-7)11-5-10(13)4-3-9(11)6-15/h3-5H,1-2H3
InChIKeyGJSFYXYUWXTVIL-UHFFFAOYSA-N
XLogP3.89
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.03
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-bromo-3,5-dimethylpyrazol-1-yl)benzonitrile?
The IUPAC name of 4-bromo-2-(4-bromo-3,5-dimethylpyrazol-1-yl)benzonitrile (CID 114902301) is 4-bromo-2-(4-bromo-3,5-dimethylpyrazol-1-yl)benzonitrile.
What is the SMILES notation for 4-bromo-2-(4-bromo-3,5-dimethylpyrazol-1-yl)benzonitrile?
The canonical SMILES for 4-bromo-2-(4-bromo-3,5-dimethylpyrazol-1-yl)benzonitrile is Cc1nn(-c2cc(Br)ccc2C#N)c(C)c1Br.
What is the InChIKey of 4-bromo-2-(4-bromo-3,5-dimethylpyrazol-1-yl)benzonitrile?
The InChIKey is GJSFYXYUWXTVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2N3/c1-7-12(14)8(2)17(16-7)11-5-10(13)4-3-9(11)6-15/h3-5H,1-2H3.
What are the key properties of 4-bromo-2-(4-bromo-3,5-dimethylpyrazol-1-yl)benzonitrile?
4-bromo-2-(4-bromo-3,5-dimethylpyrazol-1-yl)benzonitrile has a molecular weight of 355.03 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-bromo-3,5-dimethylpyrazol-1-yl)benzonitrile is sourced from PubChem (CID 114902301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).