1-[2-(difluoromethoxy)phenyl]-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one

C16H15F2N3O3 — CID 126486232

IUPAC1-[2-(difluoromethoxy)phenyl]-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one
SMILESCN/C=C(\C)C(=O)c1nn(-c2ccccc2OC(F)F)ccc1=O
InChIInChI=1S/C16H15F2N3O3/c1-10(9-19-2)15(23)14-12(22)7-8-21(20-14)11-5-3-4-6-13(11)24-16(17)18/h3-9,16,19H,1-2H3/b10-9+
InChIKeyXAVKJLJDHHDRHB-MDZDMXLPSA-N
MW335.31 g/mol
LogP2.14
Rot. Bonds6

About 1-[2-(difluoromethoxy)phenyl]-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one

1-[2-(difluoromethoxy)phenyl]-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one (PubChem CID 126486232) has the molecular formula C16H15F2N3O3 and a molecular weight of 335.31 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one
PubChem CID126486232
Molecular FormulaC16H15F2N3O3
Molecular Weight335.31 g/mol
Exact Mass335.11
IUPAC Name1-[2-(difluoromethoxy)phenyl]-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one
SMILESCN/C=C(\C)C(=O)c1nn(-c2ccccc2OC(F)F)ccc1=O
InChIInChI=1S/C16H15F2N3O3/c1-10(9-19-2)15(23)14-12(22)7-8-21(20-14)11-5-3-4-6-13(11)24-16(17)18/h3-9,16,19H,1-2H3/b10-9+
InChIKeyXAVKJLJDHHDRHB-MDZDMXLPSA-N
XLogP2.14
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one (CID 126486232) is 1-[2-(difluoromethoxy)phenyl]-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one is CN/C=C(\C)C(=O)c1nn(-c2ccccc2OC(F)F)ccc1=O.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one?
The InChIKey is XAVKJLJDHHDRHB-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H15F2N3O3/c1-10(9-19-2)15(23)14-12(22)7-8-21(20-14)11-5-3-4-6-13(11)24-16(17)18/h3-9,16,19H,1-2H3/b10-9+.
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one?
1-[2-(difluoromethoxy)phenyl]-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one has a molecular weight of 335.31 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)phenyl]-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one is sourced from PubChem (CID 126486232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).