4-fluoro-3-[[6-oxo-4-(propan-2-ylamino)pyridazin-1-yl]methyl]benzonitrile

C15H15FN4O — CID 103219555

IUPAC4-fluoro-3-[[6-oxo-4-(propan-2-ylamino)pyridazin-1-yl]methyl]benzonitrile
SMILESCC(C)Nc1cnn(Cc2cc(C#N)ccc2F)c(=O)c1
InChIInChI=1S/C15H15FN4O/c1-10(2)19-13-6-15(21)20(18-8-13)9-12-5-11(7-17)3-4-14(12)16/h3-6,8,10,19H,9H2,1-2H3
InChIKeyYENPLCLDCRSLNV-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.12
Rot. Bonds4

About 4-fluoro-3-[[6-oxo-4-(propan-2-ylamino)pyridazin-1-yl]methyl]benzonitrile

4-fluoro-3-[[6-oxo-4-(propan-2-ylamino)pyridazin-1-yl]methyl]benzonitrile (PubChem CID 103219555) has the molecular formula C15H15FN4O and a molecular weight of 286.31 g/mol. Its IUPAC name is 4-fluoro-3-[[6-oxo-4-(propan-2-ylamino)pyridazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[6-oxo-4-(propan-2-ylamino)pyridazin-1-yl]methyl]benzonitrile
PubChem CID103219555
Molecular FormulaC15H15FN4O
Molecular Weight286.31 g/mol
Exact Mass286.12
IUPAC Name4-fluoro-3-[[6-oxo-4-(propan-2-ylamino)pyridazin-1-yl]methyl]benzonitrile
SMILESCC(C)Nc1cnn(Cc2cc(C#N)ccc2F)c(=O)c1
InChIInChI=1S/C15H15FN4O/c1-10(2)19-13-6-15(21)20(18-8-13)9-12-5-11(7-17)3-4-14(12)16/h3-6,8,10,19H,9H2,1-2H3
InChIKeyYENPLCLDCRSLNV-UHFFFAOYSA-N
XLogP2.12
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[6-oxo-4-(propan-2-ylamino)pyridazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[6-oxo-4-(propan-2-ylamino)pyridazin-1-yl]methyl]benzonitrile (CID 103219555) is 4-fluoro-3-[[6-oxo-4-(propan-2-ylamino)pyridazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[6-oxo-4-(propan-2-ylamino)pyridazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[6-oxo-4-(propan-2-ylamino)pyridazin-1-yl]methyl]benzonitrile is CC(C)Nc1cnn(Cc2cc(C#N)ccc2F)c(=O)c1.
What is the InChIKey of 4-fluoro-3-[[6-oxo-4-(propan-2-ylamino)pyridazin-1-yl]methyl]benzonitrile?
The InChIKey is YENPLCLDCRSLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O/c1-10(2)19-13-6-15(21)20(18-8-13)9-12-5-11(7-17)3-4-14(12)16/h3-6,8,10,19H,9H2,1-2H3.
What are the key properties of 4-fluoro-3-[[6-oxo-4-(propan-2-ylamino)pyridazin-1-yl]methyl]benzonitrile?
4-fluoro-3-[[6-oxo-4-(propan-2-ylamino)pyridazin-1-yl]methyl]benzonitrile has a molecular weight of 286.31 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[6-oxo-4-(propan-2-ylamino)pyridazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 103219555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).