3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one

C21H18F2N4O2 — CID 148837910

IUPAC3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one
SMILESCc1cn(-c2ccccc2OC(F)F)nc(/C(C=CN)=N/c2ccccc2)c1=O
InChIInChI=1S/C21H18F2N4O2/c1-14-13-27(17-9-5-6-10-18(17)29-21(22)23)26-19(20(14)28)16(11-12-24)25-15-7-3-2-4-8-15/h2-13,21H,24H2,1H3/b12-11?,25-16+
InChIKeyAZWXHSIVAYGVDN-BTGUXDPXSA-N
MW396.40 g/mol
LogP3.74
Rot. Bonds6

About 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one

3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one (PubChem CID 148837910) has the molecular formula C21H18F2N4O2 and a molecular weight of 396.40 g/mol. Its IUPAC name is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one.

Molecular Properties

Compound Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one
PubChem CID148837910
Molecular FormulaC21H18F2N4O2
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one
SMILESCc1cn(-c2ccccc2OC(F)F)nc(/C(C=CN)=N/c2ccccc2)c1=O
InChIInChI=1S/C21H18F2N4O2/c1-14-13-27(17-9-5-6-10-18(17)29-21(22)23)26-19(20(14)28)16(11-12-24)25-15-7-3-2-4-8-15/h2-13,21H,24H2,1H3/b12-11?,25-16+
InChIKeyAZWXHSIVAYGVDN-BTGUXDPXSA-N
XLogP3.74
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one?
The IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one (CID 148837910) is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one.
What is the SMILES notation for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one?
The canonical SMILES for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one is Cc1cn(-c2ccccc2OC(F)F)nc(/C(C=CN)=N/c2ccccc2)c1=O.
What is the InChIKey of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one?
The InChIKey is AZWXHSIVAYGVDN-BTGUXDPXSA-N. The full InChI is InChI=1S/C21H18F2N4O2/c1-14-13-27(17-9-5-6-10-18(17)29-21(22)23)26-19(20(14)28)16(11-12-24)25-15-7-3-2-4-8-15/h2-13,21H,24H2,1H3/b12-11?,25-16+.
What are the key properties of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one?
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one has a molecular weight of 396.40 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one is sourced from PubChem (CID 148837910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).