4-bromo-2-(3-propan-2-ylpyrazol-1-yl)benzonitrile

C13H12BrN3 — CID 114902305

IUPAC4-bromo-2-(3-propan-2-ylpyrazol-1-yl)benzonitrile
SMILESCC(C)c1ccn(-c2cc(Br)ccc2C#N)n1
InChIInChI=1S/C13H12BrN3/c1-9(2)12-5-6-17(16-12)13-7-11(14)4-3-10(13)8-15/h3-7,9H,1-2H3
InChIKeyXWFYTJRSXUUDFC-UHFFFAOYSA-N
MW290.16 g/mol
LogP3.63
Rot. Bonds2

About 4-bromo-2-(3-propan-2-ylpyrazol-1-yl)benzonitrile

4-bromo-2-(3-propan-2-ylpyrazol-1-yl)benzonitrile (PubChem CID 114902305) has the molecular formula C13H12BrN3 and a molecular weight of 290.16 g/mol. Its IUPAC name is 4-bromo-2-(3-propan-2-ylpyrazol-1-yl)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(3-propan-2-ylpyrazol-1-yl)benzonitrile
PubChem CID114902305
Molecular FormulaC13H12BrN3
Molecular Weight290.16 g/mol
Exact Mass289.02
IUPAC Name4-bromo-2-(3-propan-2-ylpyrazol-1-yl)benzonitrile
SMILESCC(C)c1ccn(-c2cc(Br)ccc2C#N)n1
InChIInChI=1S/C13H12BrN3/c1-9(2)12-5-6-17(16-12)13-7-11(14)4-3-10(13)8-15/h3-7,9H,1-2H3
InChIKeyXWFYTJRSXUUDFC-UHFFFAOYSA-N
XLogP3.63
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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4-bromo-2-(4-bromo-3,5-dimethylpyrazol-1-yl)benzonitrile
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4-bromo-2-[4-(1-cyanoethyl)piperazin-1-yl]benzonitrile
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2-(3-aminopyrazol-1-yl)-4-methylbenzonitrile
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4-bromo-2-[(1R)-1-bromoethyl]benzonitrile
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1-(5-bromo-2-cyanophenyl)pyrazole-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-propan-2-ylpyrazol-1-yl)benzonitrile?
The IUPAC name of 4-bromo-2-(3-propan-2-ylpyrazol-1-yl)benzonitrile (CID 114902305) is 4-bromo-2-(3-propan-2-ylpyrazol-1-yl)benzonitrile.
What is the SMILES notation for 4-bromo-2-(3-propan-2-ylpyrazol-1-yl)benzonitrile?
The canonical SMILES for 4-bromo-2-(3-propan-2-ylpyrazol-1-yl)benzonitrile is CC(C)c1ccn(-c2cc(Br)ccc2C#N)n1.
What is the InChIKey of 4-bromo-2-(3-propan-2-ylpyrazol-1-yl)benzonitrile?
The InChIKey is XWFYTJRSXUUDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3/c1-9(2)12-5-6-17(16-12)13-7-11(14)4-3-10(13)8-15/h3-7,9H,1-2H3.
What are the key properties of 4-bromo-2-(3-propan-2-ylpyrazol-1-yl)benzonitrile?
4-bromo-2-(3-propan-2-ylpyrazol-1-yl)benzonitrile has a molecular weight of 290.16 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-propan-2-ylpyrazol-1-yl)benzonitrile is sourced from PubChem (CID 114902305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).