3-bromo-2-pyrazolo[1,5-a]pyrimidin-5-ylpropanenitrile

C9H7BrN4 — CID 115373176

IUPAC3-bromo-2-pyrazolo[1,5-a]pyrimidin-5-ylpropanenitrile
SMILESN#CC(CBr)c1ccn2nccc2n1
InChIInChI=1S/C9H7BrN4/c10-5-7(6-11)8-2-4-14-9(13-8)1-3-12-14/h1-4,7H,5H2
InChIKeyKEEFCYYIVPNFJZ-UHFFFAOYSA-N
MW251.09 g/mol
LogP1.73
Rot. Bonds2

About 3-bromo-2-pyrazolo[1,5-a]pyrimidin-5-ylpropanenitrile

3-bromo-2-pyrazolo[1,5-a]pyrimidin-5-ylpropanenitrile (PubChem CID 115373176) has the molecular formula C9H7BrN4 and a molecular weight of 251.09 g/mol. Its IUPAC name is 3-bromo-2-pyrazolo[1,5-a]pyrimidin-5-ylpropanenitrile.

Molecular Properties

Compound Name3-bromo-2-pyrazolo[1,5-a]pyrimidin-5-ylpropanenitrile
PubChem CID115373176
Molecular FormulaC9H7BrN4
Molecular Weight251.09 g/mol
Exact Mass249.99
IUPAC Name3-bromo-2-pyrazolo[1,5-a]pyrimidin-5-ylpropanenitrile
SMILESN#CC(CBr)c1ccn2nccc2n1
InChIInChI=1S/C9H7BrN4/c10-5-7(6-11)8-2-4-14-9(13-8)1-3-12-14/h1-4,7H,5H2
InChIKeyKEEFCYYIVPNFJZ-UHFFFAOYSA-N
XLogP1.73
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.09
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2-pyrazolo[1,5-a]pyrimidin-5-ylpropanenitrile
CID 115373174
3-pyrazolo[1,5-a]pyrimidin-5-ylpentan-2-ol
CID 115373137
3-bromo-2-[2-(dimethylamino)pyrimidin-4-yl]propanenitrile
CID 64830112
pyrazolo[1,5-a]pyrimidin-5-olate
CID 51386982
N-ethyl-1-pyrazolo[1,5-a]pyrimidin-5-ylbutan-2-amine
CID 115373102
3-bromo-2-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)propanenitrile
CID 66281776
3-(2-methylphenyl)-2-pyrazolo[1,5-a]pyrimidin-5-ylpropanoic acid
CID 104572914
5-ethenylpyrazolo[1,5-a]pyrimidine
CID 70224896
5-[4-(1-methylpyrazol-3-yl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine
CID 46219025
3-(3-methylphenyl)-2-pyrazolo[1,5-a]pyrimidin-5-ylpropanoic acid
CID 104572631
N-but-3-ynylpyrazolo[1,5-a]pyrimidin-5-amine
CID 115372581
4-[methyl(pyrazolo[1,5-a]pyrimidin-5-yl)amino]benzonitrile
CID 115372193

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-pyrazolo[1,5-a]pyrimidin-5-ylpropanenitrile?
The IUPAC name of 3-bromo-2-pyrazolo[1,5-a]pyrimidin-5-ylpropanenitrile (CID 115373176) is 3-bromo-2-pyrazolo[1,5-a]pyrimidin-5-ylpropanenitrile.
What is the SMILES notation for 3-bromo-2-pyrazolo[1,5-a]pyrimidin-5-ylpropanenitrile?
The canonical SMILES for 3-bromo-2-pyrazolo[1,5-a]pyrimidin-5-ylpropanenitrile is N#CC(CBr)c1ccn2nccc2n1.
What is the InChIKey of 3-bromo-2-pyrazolo[1,5-a]pyrimidin-5-ylpropanenitrile?
The InChIKey is KEEFCYYIVPNFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN4/c10-5-7(6-11)8-2-4-14-9(13-8)1-3-12-14/h1-4,7H,5H2.
What are the key properties of 3-bromo-2-pyrazolo[1,5-a]pyrimidin-5-ylpropanenitrile?
3-bromo-2-pyrazolo[1,5-a]pyrimidin-5-ylpropanenitrile has a molecular weight of 251.09 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-pyrazolo[1,5-a]pyrimidin-5-ylpropanenitrile is sourced from PubChem (CID 115373176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).