3-chloro-5-[1-(oxan-2-yl)pyrazol-4-yl]benzonitrile

C15H14ClN3O — CID 172991022

IUPAC3-chloro-5-[1-(oxan-2-yl)pyrazol-4-yl]benzonitrile
SMILESN#Cc1cc(Cl)cc(-c2cnn(C3CCCCO3)c2)c1
InChIInChI=1S/C15H14ClN3O/c16-14-6-11(8-17)5-12(7-14)13-9-18-19(10-13)15-3-1-2-4-20-15/h5-7,9-10,15H,1-4H2
InChIKeyCWIYIORIXIHOAV-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.77
Rot. Bonds2

About 3-chloro-5-[1-(oxan-2-yl)pyrazol-4-yl]benzonitrile

3-chloro-5-[1-(oxan-2-yl)pyrazol-4-yl]benzonitrile (PubChem CID 172991022) has the molecular formula C15H14ClN3O and a molecular weight of 287.75 g/mol. Its IUPAC name is 3-chloro-5-[1-(oxan-2-yl)pyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[1-(oxan-2-yl)pyrazol-4-yl]benzonitrile
PubChem CID172991022
Molecular FormulaC15H14ClN3O
Molecular Weight287.75 g/mol
Exact Mass287.08
IUPAC Name3-chloro-5-[1-(oxan-2-yl)pyrazol-4-yl]benzonitrile
SMILESN#Cc1cc(Cl)cc(-c2cnn(C3CCCCO3)c2)c1
InChIInChI=1S/C15H14ClN3O/c16-14-6-11(8-17)5-12(7-14)13-9-18-19(10-13)15-3-1-2-4-20-15/h5-7,9-10,15H,1-4H2
InChIKeyCWIYIORIXIHOAV-UHFFFAOYSA-N
XLogP3.77
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[1-(oxan-2-yl)pyrazol-4-yl]benzonitrile?
The IUPAC name of 3-chloro-5-[1-(oxan-2-yl)pyrazol-4-yl]benzonitrile (CID 172991022) is 3-chloro-5-[1-(oxan-2-yl)pyrazol-4-yl]benzonitrile.
What is the SMILES notation for 3-chloro-5-[1-(oxan-2-yl)pyrazol-4-yl]benzonitrile?
The canonical SMILES for 3-chloro-5-[1-(oxan-2-yl)pyrazol-4-yl]benzonitrile is N#Cc1cc(Cl)cc(-c2cnn(C3CCCCO3)c2)c1.
What is the InChIKey of 3-chloro-5-[1-(oxan-2-yl)pyrazol-4-yl]benzonitrile?
The InChIKey is CWIYIORIXIHOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O/c16-14-6-11(8-17)5-12(7-14)13-9-18-19(10-13)15-3-1-2-4-20-15/h5-7,9-10,15H,1-4H2.
What are the key properties of 3-chloro-5-[1-(oxan-2-yl)pyrazol-4-yl]benzonitrile?
3-chloro-5-[1-(oxan-2-yl)pyrazol-4-yl]benzonitrile has a molecular weight of 287.75 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[1-(oxan-2-yl)pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 172991022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).