5-fluoro-2-[3-[6-(propylamino)pyridazin-4-yl]phenyl]benzonitrile

C20H17FN4 — CID 10336860

IUPAC5-fluoro-2-[3-[6-(propylamino)pyridazin-4-yl]phenyl]benzonitrile
SMILESCCCNc1cc(-c2cccc(-c3ccc(F)cc3C#N)c2)cnn1
InChIInChI=1S/C20H17FN4/c1-2-8-23-20-11-17(13-24-25-20)14-4-3-5-15(9-14)19-7-6-18(21)10-16(19)12-22/h3-7,9-11,13H,2,8H2,1H3,(H,23,25)
InChIKeyQLYUZAYKGCHSTL-UHFFFAOYSA-N
MW332.38 g/mol
LogP4.64
Rot. Bonds5

About 5-fluoro-2-[3-[6-(propylamino)pyridazin-4-yl]phenyl]benzonitrile

5-fluoro-2-[3-[6-(propylamino)pyridazin-4-yl]phenyl]benzonitrile (PubChem CID 10336860) has the molecular formula C20H17FN4 and a molecular weight of 332.38 g/mol. Its IUPAC name is 5-fluoro-2-[3-[6-(propylamino)pyridazin-4-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[3-[6-(propylamino)pyridazin-4-yl]phenyl]benzonitrile
PubChem CID10336860
Molecular FormulaC20H17FN4
Molecular Weight332.38 g/mol
Exact Mass332.14
IUPAC Name5-fluoro-2-[3-[6-(propylamino)pyridazin-4-yl]phenyl]benzonitrile
SMILESCCCNc1cc(-c2cccc(-c3ccc(F)cc3C#N)c2)cnn1
InChIInChI=1S/C20H17FN4/c1-2-8-23-20-11-17(13-24-25-20)14-4-3-5-15(9-14)19-7-6-18(21)10-16(19)12-22/h3-7,9-11,13H,2,8H2,1H3,(H,23,25)
InChIKeyQLYUZAYKGCHSTL-UHFFFAOYSA-N
XLogP4.64
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-[6-(propylamino)pyridazin-4-yl]phenyl]benzonitrile?
The IUPAC name of 5-fluoro-2-[3-[6-(propylamino)pyridazin-4-yl]phenyl]benzonitrile (CID 10336860) is 5-fluoro-2-[3-[6-(propylamino)pyridazin-4-yl]phenyl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[3-[6-(propylamino)pyridazin-4-yl]phenyl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[3-[6-(propylamino)pyridazin-4-yl]phenyl]benzonitrile is CCCNc1cc(-c2cccc(-c3ccc(F)cc3C#N)c2)cnn1.
What is the InChIKey of 5-fluoro-2-[3-[6-(propylamino)pyridazin-4-yl]phenyl]benzonitrile?
The InChIKey is QLYUZAYKGCHSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4/c1-2-8-23-20-11-17(13-24-25-20)14-4-3-5-15(9-14)19-7-6-18(21)10-16(19)12-22/h3-7,9-11,13H,2,8H2,1H3,(H,23,25).
What are the key properties of 5-fluoro-2-[3-[6-(propylamino)pyridazin-4-yl]phenyl]benzonitrile?
5-fluoro-2-[3-[6-(propylamino)pyridazin-4-yl]phenyl]benzonitrile has a molecular weight of 332.38 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[3-[6-(propylamino)pyridazin-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 10336860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).