2-[1-(3,4-difluorophenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile

C12H7F2N3O2 — CID 82420912

IUPAC2-[1-(3,4-difluorophenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile
SMILESN#CCc1nn(-c2ccc(F)c(F)c2)c(=O)cc1O
InChIInChI=1S/C12H7F2N3O2/c13-8-2-1-7(5-9(8)14)17-12(19)6-11(18)10(16-17)3-4-15/h1-2,5-6,18H,3H2
InChIKeyJGSYLNNLWAVPCI-UHFFFAOYSA-N
MW263.20 g/mol
LogP1.28
Rot. Bonds2

About 2-[1-(3,4-difluorophenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile

2-[1-(3,4-difluorophenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile (PubChem CID 82420912) has the molecular formula C12H7F2N3O2 and a molecular weight of 263.20 g/mol. Its IUPAC name is 2-[1-(3,4-difluorophenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3,4-difluorophenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile
PubChem CID82420912
Molecular FormulaC12H7F2N3O2
Molecular Weight263.20 g/mol
Exact Mass263.05
IUPAC Name2-[1-(3,4-difluorophenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile
SMILESN#CCc1nn(-c2ccc(F)c(F)c2)c(=O)cc1O
InChIInChI=1S/C12H7F2N3O2/c13-8-2-1-7(5-9(8)14)17-12(19)6-11(18)10(16-17)3-4-15/h1-2,5-6,18H,3H2
InChIKeyJGSYLNNLWAVPCI-UHFFFAOYSA-N
XLogP1.28
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.20
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(butan-2-ylamino)methyl]-2-(3,4-difluorophenyl)-5-hydroxypyridazin-3-one
CID 82420910
2-[1-(3-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile
CID 82420157
2-(3-fluorophenyl)-5-hydroxy-6-(methylaminomethyl)pyridazin-3-one
CID 82421915
6-(aminomethyl)-2-(3-fluorophenyl)-5-hydroxypyridazin-3-one
CID 82421930
2-(3-chloro-4-methylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one
CID 82419409
5-hydroxy-6-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
CID 82421448
2-(2-fluorophenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one
CID 82421643
1-(4-fluorophenyl)-4-hydroxy-6-oxopyridazine-3-carbaldehyde
CID 82421819
6-(ethylaminomethyl)-5-hydroxy-2-(3-methylphenyl)pyridazin-3-one
CID 82421725
6-[(cyclopropylamino)methyl]-2-(2,5-difluorophenyl)-5-hydroxypyridazin-3-one
CID 82421558
2-(4-fluorophenyl)-6-(hydroxymethyl)-5-methylpyridazin-3-one
CID 118914991
5-amino-3-(cyanomethyl)-1-(4-fluorophenyl)pyrazole-4-carbonitrile
CID 2444887

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-difluorophenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(3,4-difluorophenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile (CID 82420912) is 2-[1-(3,4-difluorophenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(3,4-difluorophenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(3,4-difluorophenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile is N#CCc1nn(-c2ccc(F)c(F)c2)c(=O)cc1O.
What is the InChIKey of 2-[1-(3,4-difluorophenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile?
The InChIKey is JGSYLNNLWAVPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2N3O2/c13-8-2-1-7(5-9(8)14)17-12(19)6-11(18)10(16-17)3-4-15/h1-2,5-6,18H,3H2.
What are the key properties of 2-[1-(3,4-difluorophenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile?
2-[1-(3,4-difluorophenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile has a molecular weight of 263.20 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-difluorophenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile is sourced from PubChem (CID 82420912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).