3-bromo-5-[1-(oxan-4-yl)pyrazol-4-yl]benzonitrile

C15H14BrN3O — CID 172990882

IUPAC3-bromo-5-[1-(oxan-4-yl)pyrazol-4-yl]benzonitrile
SMILESN#Cc1cc(Br)cc(-c2cnn(C3CCOCC3)c2)c1
InChIInChI=1S/C15H14BrN3O/c16-14-6-11(8-17)5-12(7-14)13-9-18-19(10-13)15-1-3-20-4-2-15/h5-7,9-10,15H,1-4H2
InChIKeyBNQOAALPQMZPGI-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.54
Rot. Bonds2

About 3-bromo-5-[1-(oxan-4-yl)pyrazol-4-yl]benzonitrile

3-bromo-5-[1-(oxan-4-yl)pyrazol-4-yl]benzonitrile (PubChem CID 172990882) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is 3-bromo-5-[1-(oxan-4-yl)pyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[1-(oxan-4-yl)pyrazol-4-yl]benzonitrile
PubChem CID172990882
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC Name3-bromo-5-[1-(oxan-4-yl)pyrazol-4-yl]benzonitrile
SMILESN#Cc1cc(Br)cc(-c2cnn(C3CCOCC3)c2)c1
InChIInChI=1S/C15H14BrN3O/c16-14-6-11(8-17)5-12(7-14)13-9-18-19(10-13)15-1-3-20-4-2-15/h5-7,9-10,15H,1-4H2
InChIKeyBNQOAALPQMZPGI-UHFFFAOYSA-N
XLogP3.54
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-(oxan-4-yl)pyrazol-4-yl]benzonitrile?
The IUPAC name of 3-bromo-5-[1-(oxan-4-yl)pyrazol-4-yl]benzonitrile (CID 172990882) is 3-bromo-5-[1-(oxan-4-yl)pyrazol-4-yl]benzonitrile.
What is the SMILES notation for 3-bromo-5-[1-(oxan-4-yl)pyrazol-4-yl]benzonitrile?
The canonical SMILES for 3-bromo-5-[1-(oxan-4-yl)pyrazol-4-yl]benzonitrile is N#Cc1cc(Br)cc(-c2cnn(C3CCOCC3)c2)c1.
What is the InChIKey of 3-bromo-5-[1-(oxan-4-yl)pyrazol-4-yl]benzonitrile?
The InChIKey is BNQOAALPQMZPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O/c16-14-6-11(8-17)5-12(7-14)13-9-18-19(10-13)15-1-3-20-4-2-15/h5-7,9-10,15H,1-4H2.
What are the key properties of 3-bromo-5-[1-(oxan-4-yl)pyrazol-4-yl]benzonitrile?
3-bromo-5-[1-(oxan-4-yl)pyrazol-4-yl]benzonitrile has a molecular weight of 332.20 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[1-(oxan-4-yl)pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 172990882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).