5-(1-amino-3-methyliminoprop-1-enyl)-3-(4-fluorophenyl)-1H-pyridazin-6-one

C14H13FN4O — CID 174087859

IUPAC5-(1-amino-3-methyliminoprop-1-enyl)-3-(4-fluorophenyl)-1H-pyridazin-6-one
SMILESC/N=C/C=C(N)c1cc(-c2ccc(F)cc2)n[nH]c1=O
InChIInChI=1S/C14H13FN4O/c1-17-7-6-12(16)11-8-13(18-19-14(11)20)9-2-4-10(15)5-3-9/h2-8H,16H2,1H3,(H,19,20)/b12-6?,17-7+
InChIKeySVWGLCXOCUTGCS-YUJYORMKSA-N
MW272.28 g/mol
LogP1.58
Rot. Bonds3

About 5-(1-amino-3-methyliminoprop-1-enyl)-3-(4-fluorophenyl)-1H-pyridazin-6-one

5-(1-amino-3-methyliminoprop-1-enyl)-3-(4-fluorophenyl)-1H-pyridazin-6-one (PubChem CID 174087859) has the molecular formula C14H13FN4O and a molecular weight of 272.28 g/mol. Its IUPAC name is 5-(1-amino-3-methyliminoprop-1-enyl)-3-(4-fluorophenyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-(1-amino-3-methyliminoprop-1-enyl)-3-(4-fluorophenyl)-1H-pyridazin-6-one
PubChem CID174087859
Molecular FormulaC14H13FN4O
Molecular Weight272.28 g/mol
Exact Mass272.11
IUPAC Name5-(1-amino-3-methyliminoprop-1-enyl)-3-(4-fluorophenyl)-1H-pyridazin-6-one
SMILESC/N=C/C=C(N)c1cc(-c2ccc(F)cc2)n[nH]c1=O
InChIInChI=1S/C14H13FN4O/c1-17-7-6-12(16)11-8-13(18-19-14(11)20)9-2-4-10(15)5-3-9/h2-8H,16H2,1H3,(H,19,20)/b12-6?,17-7+
InChIKeySVWGLCXOCUTGCS-YUJYORMKSA-N
XLogP1.58
TPSA84.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-3-(4-fluorophenyl)-1H-pyridazin-6-one
CID 82445707
2-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-(4-fluorophenyl)aniline
CID 168965197
5-acetyl-3-(4-methylphenyl)-1H-pyridazin-6-one
CID 82445462
3-naphthalen-2-yl-6-oxo-1H-pyridazine-5-carboxamide
CID 131863808
3-(4-cyanophenyl)-6-oxo-1H-pyridazine-5-carboxamide
CID 131863810
3-(4-fluorophenyl)-5-(sulfanylmethyl)-1H-pyridazin-6-one
CID 82445694
3-(4-chlorophenyl)-6-oxo-1H-pyridazine-5-carboxylic acid
CID 82445716
methyl 3-(4-chlorophenyl)-6-oxo-1H-pyridazine-5-carboxylate
CID 142411116
(Z)-1-[2-(aminomethyl)-5-phenylphenyl]-3-methyliminoprop-1-en-1-amine
CID 168965427
methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 718672
5-(hydroxymethyl)-3-(4-methylphenyl)-1H-pyridazin-6-one
CID 82445428
6-oxo-3-(4-propan-2-yloxyphenyl)-1H-pyridazine-5-carboxylic acid
CID 82446124

Frequently Asked Questions

What is the IUPAC name of 5-(1-amino-3-methyliminoprop-1-enyl)-3-(4-fluorophenyl)-1H-pyridazin-6-one?
The IUPAC name of 5-(1-amino-3-methyliminoprop-1-enyl)-3-(4-fluorophenyl)-1H-pyridazin-6-one (CID 174087859) is 5-(1-amino-3-methyliminoprop-1-enyl)-3-(4-fluorophenyl)-1H-pyridazin-6-one.
What is the SMILES notation for 5-(1-amino-3-methyliminoprop-1-enyl)-3-(4-fluorophenyl)-1H-pyridazin-6-one?
The canonical SMILES for 5-(1-amino-3-methyliminoprop-1-enyl)-3-(4-fluorophenyl)-1H-pyridazin-6-one is C/N=C/C=C(N)c1cc(-c2ccc(F)cc2)n[nH]c1=O.
What is the InChIKey of 5-(1-amino-3-methyliminoprop-1-enyl)-3-(4-fluorophenyl)-1H-pyridazin-6-one?
The InChIKey is SVWGLCXOCUTGCS-YUJYORMKSA-N. The full InChI is InChI=1S/C14H13FN4O/c1-17-7-6-12(16)11-8-13(18-19-14(11)20)9-2-4-10(15)5-3-9/h2-8H,16H2,1H3,(H,19,20)/b12-6?,17-7+.
What are the key properties of 5-(1-amino-3-methyliminoprop-1-enyl)-3-(4-fluorophenyl)-1H-pyridazin-6-one?
5-(1-amino-3-methyliminoprop-1-enyl)-3-(4-fluorophenyl)-1H-pyridazin-6-one has a molecular weight of 272.28 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-amino-3-methyliminoprop-1-enyl)-3-(4-fluorophenyl)-1H-pyridazin-6-one is sourced from PubChem (CID 174087859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).