[amino-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]methylidene]azanium

C18H15F2N4O+ — CID 59484841

IUPAC[amino-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]methylidene]azanium
SMILESNC(=[NH2+])c1cccc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)c1
InChIInChI=1S/C18H14F2N4O/c19-14-7-13(8-15(20)9-14)16-4-5-17(25)24(23-16)10-11-2-1-3-12(6-11)18(21)22/h1-9H,10H2,(H3,21,22)/p+1
InChIKeyXZBSYEQSNZKYDC-UHFFFAOYSA-O
MW341.34 g/mol
LogP0.70
Rot. Bonds4

About [amino-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]methylidene]azanium

[amino-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]methylidene]azanium (PubChem CID 59484841) has the molecular formula C18H15F2N4O+ and a molecular weight of 341.34 g/mol. Its IUPAC name is [amino-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]methylidene]azanium.

Molecular Properties

Compound Name[amino-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]methylidene]azanium
PubChem CID59484841
Molecular FormulaC18H15F2N4O+
Molecular Weight341.34 g/mol
Exact Mass341.12
IUPAC Name[amino-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]methylidene]azanium
SMILESNC(=[NH2+])c1cccc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)c1
InChIInChI=1S/C18H14F2N4O/c19-14-7-13(8-15(20)9-14)16-4-5-17(25)24(23-16)10-11-2-1-3-12(6-11)18(21)22/h1-9H,10H2,(H3,21,22)/p+1
InChIKeyXZBSYEQSNZKYDC-UHFFFAOYSA-O
XLogP0.70
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

carbamoyl 3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzenecarboximidate
CID 143623690
2-[(3-aminophenyl)methyl]-6-(3,5-difluorophenyl)pyridazin-3-one;ethane
CID 143480951
6-(3,5-difluorophenyl)-2-[[3-(1H-pyrrol-2-yl)phenyl]methyl]pyridazin-3-one
CID 141268505
ethyl 2-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxylate
CID 25173290
5-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3H-1,3,4-oxadiazol-2-one
CID 24830281
6-(3,5-difluorophenyl)-2-[[3-(4H-triazol-5-yl)phenyl]methyl]pyridazin-3-one
CID 159657919
3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-hydroxy-3-morpholin-4-ylpropyl)benzamide
CID 59534499
6-(3,5-difluorophenyl)-2-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyridazin-3-one
CID 59534559
6-(3,5-difluorophenyl)-2-(quinolin-6-ylmethyl)pyridazin-3-one;ethane
CID 143480962
6-(3,5-difluorophenyl)-2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyridazin-3-one
CID 24830125
6-(3,5-difluorophenyl)-2-[[3-[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyridazin-3-one
CID 24830121
[amino-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]methylidene]azanium;2-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one;4-trimethylsilylbut-3-yn-2-one;acetate
CID 158970988

Frequently Asked Questions

What is the IUPAC name of [amino-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]methylidene]azanium?
The IUPAC name of [amino-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]methylidene]azanium (CID 59484841) is [amino-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]methylidene]azanium.
What is the SMILES notation for [amino-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]methylidene]azanium?
The canonical SMILES for [amino-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]methylidene]azanium is NC(=[NH2+])c1cccc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)c1.
What is the InChIKey of [amino-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]methylidene]azanium?
The InChIKey is XZBSYEQSNZKYDC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H14F2N4O/c19-14-7-13(8-15(20)9-14)16-4-5-17(25)24(23-16)10-11-2-1-3-12(6-11)18(21)22/h1-9H,10H2,(H3,21,22)/p+1.
What are the key properties of [amino-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]methylidene]azanium?
[amino-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]methylidene]azanium has a molecular weight of 341.34 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]methylidene]azanium is sourced from PubChem (CID 59484841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).