3-[[4-(2-aminoethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile

C14H14FN5O — CID 103221255

IUPAC3-[[4-(2-aminoethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(Cn2ncc(NCCN)cc2=O)c1
InChIInChI=1S/C14H14FN5O/c15-13-2-1-10(7-17)5-11(13)9-20-14(21)6-12(8-19-20)18-4-3-16/h1-2,5-6,8,18H,3-4,9,16H2
InChIKeyFNECJOYDPDBBSO-UHFFFAOYSA-N
MW287.30 g/mol
LogP0.67
Rot. Bonds5

About 3-[[4-(2-aminoethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile

3-[[4-(2-aminoethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile (PubChem CID 103221255) has the molecular formula C14H14FN5O and a molecular weight of 287.30 g/mol. Its IUPAC name is 3-[[4-(2-aminoethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[4-(2-aminoethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile
PubChem CID103221255
Molecular FormulaC14H14FN5O
Molecular Weight287.30 g/mol
Exact Mass287.12
IUPAC Name3-[[4-(2-aminoethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(Cn2ncc(NCCN)cc2=O)c1
InChIInChI=1S/C14H14FN5O/c15-13-2-1-10(7-17)5-11(13)9-20-14(21)6-12(8-19-20)18-4-3-16/h1-2,5-6,8,18H,3-4,9,16H2
InChIKeyFNECJOYDPDBBSO-UHFFFAOYSA-N
XLogP0.67
TPSA96.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-aminoethylamino)-2-[(4-chloro-2-fluorophenyl)methyl]pyridazin-3-one
CID 103221049
5-(2-aminoethylamino)-2-[(2-chlorophenyl)methyl]pyridazin-3-one
CID 103220968
5-(2-aminoethylamino)-2-(pyrimidin-2-ylmethyl)pyridazin-3-one
CID 103221268
3-fluoro-4-[(4-iodo-6-oxopyridazin-1-yl)methyl]benzonitrile
CID 114553603
2-[(2,5-difluorophenyl)methyl]-5-(methylamino)pyridazin-3-one
CID 103218479
2-[(2-fluorophenyl)methyl]-5-[2-(methylamino)ethylamino]pyridazin-3-one
CID 103223567
2-[[4-[2-(methylamino)ethylamino]-6-oxopyridazin-1-yl]methyl]benzonitrile
CID 103223592
1-[(5-cyano-2-fluorophenyl)methyl]-6-oxopyridazine-3-carboxylic acid
CID 114695839
2-[(2,5-dichlorophenyl)methyl]-5-(propylamino)pyridazin-3-one
CID 103220082
5-(2-aminoethylamino)-2-[(2-ethyl-5-methylpyrazol-3-yl)methyl]pyridazin-3-one
CID 103221302
5-(2-aminoethylamino)-2-[(1-ethylpyrazol-4-yl)methyl]pyridazin-3-one
CID 103221289
2-[(2-fluorophenyl)methyl]-5-(methylamino)pyridazin-3-one
CID 103218493

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-aminoethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[4-(2-aminoethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile (CID 103221255) is 3-[[4-(2-aminoethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[4-(2-aminoethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[4-(2-aminoethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(Cn2ncc(NCCN)cc2=O)c1.
What is the InChIKey of 3-[[4-(2-aminoethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile?
The InChIKey is FNECJOYDPDBBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5O/c15-13-2-1-10(7-17)5-11(13)9-20-14(21)6-12(8-19-20)18-4-3-16/h1-2,5-6,8,18H,3-4,9,16H2.
What are the key properties of 3-[[4-(2-aminoethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile?
3-[[4-(2-aminoethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile has a molecular weight of 287.30 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-aminoethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 103221255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).