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

C15H14ClN3O — CID 70656253

IUPAC2-chloro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccnn2C2CCCCO2)cc1Cl
InChIInChI=1S/C15H14ClN3O/c16-13-9-11(4-5-12(13)10-17)14-6-7-18-19(14)15-3-1-2-8-20-15/h4-7,9,15H,1-3,8H2
InChIKeyNLPVLRRBVJWADT-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.77
Rot. Bonds2

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

2-chloro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile (PubChem CID 70656253) has the molecular formula C15H14ClN3O and a molecular weight of 287.75 g/mol. Its IUPAC name is 2-chloro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile
PubChem CID70656253
Molecular FormulaC15H14ClN3O
Molecular Weight287.75 g/mol
Exact Mass287.08
IUPAC Name2-chloro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccnn2C2CCCCO2)cc1Cl
InChIInChI=1S/C15H14ClN3O/c16-13-9-11(4-5-12(13)10-17)14-6-7-18-19(14)15-3-1-2-8-20-15/h4-7,9,15H,1-3,8H2
InChIKeyNLPVLRRBVJWADT-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 2-chloro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile (CID 70656253) is 2-chloro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile is N#Cc1ccc(-c2ccnn2C2CCCCO2)cc1Cl.
What is the InChIKey of 2-chloro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile?
The InChIKey is NLPVLRRBVJWADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O/c16-13-9-11(4-5-12(13)10-17)14-6-7-18-19(14)15-3-1-2-8-20-15/h4-7,9,15H,1-3,8H2.
What are the key properties of 2-chloro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile?
2-chloro-4-[2-(oxan-2-yl)pyrazol-3-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 2-chloro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 70656253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).