1-[4-(difluoromethoxy)phenyl]-3-(3-methyliminopropanoyl)pyridazin-4-one

C15H13F2N3O3 — CID 123654940

IUPAC1-[4-(difluoromethoxy)phenyl]-3-(3-methyliminopropanoyl)pyridazin-4-one
SMILESC/N=C/CC(=O)c1nn(-c2ccc(OC(F)F)cc2)ccc1=O
InChIInChI=1S/C15H13F2N3O3/c1-18-8-6-12(21)14-13(22)7-9-20(19-14)10-2-4-11(5-3-10)23-15(16)17/h2-5,7-9,15H,6H2,1H3/b18-8+
InChIKeyPJBIZIGNBFWRHM-QGMBQPNBSA-N
MW321.28 g/mol
LogP2.11
Rot. Bonds6

About 1-[4-(difluoromethoxy)phenyl]-3-(3-methyliminopropanoyl)pyridazin-4-one

1-[4-(difluoromethoxy)phenyl]-3-(3-methyliminopropanoyl)pyridazin-4-one (PubChem CID 123654940) has the molecular formula C15H13F2N3O3 and a molecular weight of 321.28 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-(3-methyliminopropanoyl)pyridazin-4-one.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-(3-methyliminopropanoyl)pyridazin-4-one
PubChem CID123654940
Molecular FormulaC15H13F2N3O3
Molecular Weight321.28 g/mol
Exact Mass321.09
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-(3-methyliminopropanoyl)pyridazin-4-one
SMILESC/N=C/CC(=O)c1nn(-c2ccc(OC(F)F)cc2)ccc1=O
InChIInChI=1S/C15H13F2N3O3/c1-18-8-6-12(21)14-13(22)7-9-20(19-14)10-2-4-11(5-3-10)23-15(16)17/h2-5,7-9,15H,6H2,1H3/b18-8+
InChIKeyPJBIZIGNBFWRHM-QGMBQPNBSA-N
XLogP2.11
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-cyclohexylphenyl)-3-(3-methyliminopropanoyl)pyridazin-4-one
CID 123338777
1-[4-(difluoromethoxy)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
CID 123608934
N-[4-(difluoromethoxy)phenyl]-1-phenylpyrazole-3-carboxamide
CID 47028819
1-[2-(difluoromethoxy)phenyl]-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one
CID 126486232
methyl 1-(4-chlorophenyl)-4-oxopyridazine-3-carboxylate
CID 2764302
N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-1-(4-methoxyphenyl)-4-oxopyridazine-3-carboxamide
CID 45155446
2-[4-(difluoromethoxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 134124119
2-[3-(1,1-difluoroethyl)phenyl]-1-[1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-4-yl]ethanone
CID 158122218
1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid
CID 43328693
1-[2-(difluoromethoxy)phenyl]-3-[3-(methylamino)prop-2-enoyl]pyridazin-4-one;methane
CID 159209906
1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 163209351
1-[4-(difluoromethoxy)phenyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one
CID 70225851

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(3-methyliminopropanoyl)pyridazin-4-one?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(3-methyliminopropanoyl)pyridazin-4-one (CID 123654940) is 1-[4-(difluoromethoxy)phenyl]-3-(3-methyliminopropanoyl)pyridazin-4-one.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-(3-methyliminopropanoyl)pyridazin-4-one?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-(3-methyliminopropanoyl)pyridazin-4-one is C/N=C/CC(=O)c1nn(-c2ccc(OC(F)F)cc2)ccc1=O.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-(3-methyliminopropanoyl)pyridazin-4-one?
The InChIKey is PJBIZIGNBFWRHM-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H13F2N3O3/c1-18-8-6-12(21)14-13(22)7-9-20(19-14)10-2-4-11(5-3-10)23-15(16)17/h2-5,7-9,15H,6H2,1H3/b18-8+.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-(3-methyliminopropanoyl)pyridazin-4-one?
1-[4-(difluoromethoxy)phenyl]-3-(3-methyliminopropanoyl)pyridazin-4-one has a molecular weight of 321.28 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-(3-methyliminopropanoyl)pyridazin-4-one is sourced from PubChem (CID 123654940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).