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

C16H17F2N3O3 — CID 159209906

IUPAC1-[2-(difluoromethoxy)phenyl]-3-[3-(methylamino)prop-2-enoyl]pyridazin-4-one;methane
SMILESC.CNC=CC(=O)c1nn(-c2ccccc2OC(F)F)ccc1=O
InChIInChI=1S/C15H13F2N3O3.CH4/c1-18-8-6-11(21)14-12(22)7-9-20(19-14)10-4-2-3-5-13(10)23-15(16)17;/h2-9,15,18H,1H3;1H4
InChIKeyKQJCPFYSICQTNN-UHFFFAOYSA-N
MW337.33 g/mol
LogP2.39
Rot. Bonds6

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

1-[2-(difluoromethoxy)phenyl]-3-[3-(methylamino)prop-2-enoyl]pyridazin-4-one;methane (PubChem CID 159209906) has the molecular formula C16H17F2N3O3 and a molecular weight of 337.33 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-3-[3-(methylamino)prop-2-enoyl]pyridazin-4-one;methane.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-3-[3-(methylamino)prop-2-enoyl]pyridazin-4-one;methane
PubChem CID159209906
Molecular FormulaC16H17F2N3O3
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Name1-[2-(difluoromethoxy)phenyl]-3-[3-(methylamino)prop-2-enoyl]pyridazin-4-one;methane
SMILESC.CNC=CC(=O)c1nn(-c2ccccc2OC(F)F)ccc1=O
InChIInChI=1S/C15H13F2N3O3.CH4/c1-18-8-6-11(21)14-12(22)7-9-20(19-14)10-4-2-3-5-13(10)23-15(16)17;/h2-9,15,18H,1H3;1H4
InChIKeyKQJCPFYSICQTNN-UHFFFAOYSA-N
XLogP2.39
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.39
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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Related Compounds

1-[2-(difluoromethoxy)phenyl]-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one
CID 126486232
3-[(E)-3-(methylamino)prop-2-enoyl]-1-(2-methylphenyl)pyridazin-4-one
CID 58072222
1-(4-chlorophenyl)-3-[(E)-3-(methylamino)prop-2-enoyl]pyridazin-4-one
CID 58072484
3-[(E)-3-(methylamino)prop-2-enoyl]-1-(3-methylsulfanylphenyl)pyridazin-4-one
CID 121275227
1-[2-(difluoromethoxy)phenyl]-5-methoxy-N,N-dimethyl-4-oxopyridazine-3-carboxamide
CID 59436241
1-[2-(difluoromethoxy)phenyl]-N-methoxy-5-methyl-4-oxopyridazine-3-carboxamide
CID 58072502
(E)-3-[2-(difluoromethoxy)phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565418
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one
CID 148837910
1-[2-(difluoromethoxy)phenyl]-5-methylpyrazole-3-carboxylic acid
CID 105421474
methyl 1-(2-bromophenyl)-4-oxopyridazine-3-carboxylate
CID 63952034
1-(2-ethylphenyl)-4-oxopyridazine-3-carboxylic acid
CID 63951805
1-(2-chlorophenyl)-3-[(2E)-2-(methylaminomethylidene)pentanoyl]pyridazin-4-one
CID 129077070

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-[3-(methylamino)prop-2-enoyl]pyridazin-4-one;methane?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-[3-(methylamino)prop-2-enoyl]pyridazin-4-one;methane (CID 159209906) is 1-[2-(difluoromethoxy)phenyl]-3-[3-(methylamino)prop-2-enoyl]pyridazin-4-one;methane.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-3-[3-(methylamino)prop-2-enoyl]pyridazin-4-one;methane?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-3-[3-(methylamino)prop-2-enoyl]pyridazin-4-one;methane is C.CNC=CC(=O)c1nn(-c2ccccc2OC(F)F)ccc1=O.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-3-[3-(methylamino)prop-2-enoyl]pyridazin-4-one;methane?
The InChIKey is KQJCPFYSICQTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O3.CH4/c1-18-8-6-11(21)14-12(22)7-9-20(19-14)10-4-2-3-5-13(10)23-15(16)17;/h2-9,15,18H,1H3;1H4.
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-3-[3-(methylamino)prop-2-enoyl]pyridazin-4-one;methane?
1-[2-(difluoromethoxy)phenyl]-3-[3-(methylamino)prop-2-enoyl]pyridazin-4-one;methane has a molecular weight of 337.33 g/mol, XLogP of 2.39, 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-[3-(methylamino)prop-2-enoyl]pyridazin-4-one;methane is sourced from PubChem (CID 159209906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).