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

C16H16BrN3O — CID 172990879

IUPAC3-bromo-5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile
SMILESN#Cc1cc(Br)cc(-c2cnn(CC3CCOCC3)c2)c1
InChIInChI=1S/C16H16BrN3O/c17-16-6-13(8-18)5-14(7-16)15-9-19-20(11-15)10-12-1-3-21-4-2-12/h5-7,9,11-12H,1-4,10H2
InChIKeyPEDPRJZKHKCYNC-UHFFFAOYSA-N
MW346.23 g/mol
LogP3.61
Rot. Bonds3

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

3-bromo-5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile (PubChem CID 172990879) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is 3-bromo-5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile
PubChem CID172990879
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Name3-bromo-5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile
SMILESN#Cc1cc(Br)cc(-c2cnn(CC3CCOCC3)c2)c1
InChIInChI=1S/C16H16BrN3O/c17-16-6-13(8-18)5-14(7-16)15-9-19-20(11-15)10-12-1-3-21-4-2-12/h5-7,9,11-12H,1-4,10H2
InChIKeyPEDPRJZKHKCYNC-UHFFFAOYSA-N
XLogP3.61
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 53.61
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-ylmethyl)pyrazol-4-yl]benzonitrile?
The IUPAC name of 3-bromo-5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile (CID 172990879) is 3-bromo-5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile.
What is the SMILES notation for 3-bromo-5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile?
The canonical SMILES for 3-bromo-5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile is N#Cc1cc(Br)cc(-c2cnn(CC3CCOCC3)c2)c1.
What is the InChIKey of 3-bromo-5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile?
The InChIKey is PEDPRJZKHKCYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c17-16-6-13(8-18)5-14(7-16)15-9-19-20(11-15)10-12-1-3-21-4-2-12/h5-7,9,11-12H,1-4,10H2.
What are the key properties of 3-bromo-5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile?
3-bromo-5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile has a molecular weight of 346.23 g/mol, XLogP of 3.61, 3 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-ylmethyl)pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 172990879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).