2-chloro-6-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile

C15H13ClFN3O — CID 67171841

IUPAC2-chloro-6-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile
SMILESN#Cc1c(F)cc(-c2ccnn2C2CCCCO2)cc1Cl
InChIInChI=1S/C15H13ClFN3O/c16-12-7-10(8-13(17)11(12)9-18)14-4-5-19-20(14)15-3-1-2-6-21-15/h4-5,7-8,15H,1-3,6H2
InChIKeyXIUQSLSSZNIZOG-UHFFFAOYSA-N
MW305.74 g/mol
LogP3.91
Rot. Bonds2

About 2-chloro-6-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile

2-chloro-6-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile (PubChem CID 67171841) has the molecular formula C15H13ClFN3O and a molecular weight of 305.74 g/mol. Its IUPAC name is 2-chloro-6-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile
PubChem CID67171841
Molecular FormulaC15H13ClFN3O
Molecular Weight305.74 g/mol
Exact Mass305.07
IUPAC Name2-chloro-6-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile
SMILESN#Cc1c(F)cc(-c2ccnn2C2CCCCO2)cc1Cl
InChIInChI=1S/C15H13ClFN3O/c16-12-7-10(8-13(17)11(12)9-18)14-4-5-19-20(14)15-3-1-2-6-21-15/h4-5,7-8,15H,1-3,6H2
InChIKeyXIUQSLSSZNIZOG-UHFFFAOYSA-N
XLogP3.91
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile?
The IUPAC name of 2-chloro-6-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile (CID 67171841) is 2-chloro-6-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 2-chloro-6-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile?
The canonical SMILES for 2-chloro-6-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile is N#Cc1c(F)cc(-c2ccnn2C2CCCCO2)cc1Cl.
What is the InChIKey of 2-chloro-6-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile?
The InChIKey is XIUQSLSSZNIZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3O/c16-12-7-10(8-13(17)11(12)9-18)14-4-5-19-20(14)15-3-1-2-6-21-15/h4-5,7-8,15H,1-3,6H2.
What are the key properties of 2-chloro-6-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile?
2-chloro-6-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile has a molecular weight of 305.74 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 67171841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).