1-[2-[2-(difluoromethoxy)phenyl]-4-methoxy-1H-pyridazin-6-yl]-3-(dimethylamino)prop-2-en-1-one

C17H19F2N3O3 — CID 141275897

IUPAC1-[2-[2-(difluoromethoxy)phenyl]-4-methoxy-1H-pyridazin-6-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCOC1=CN(c2ccccc2OC(F)F)NC(C(=O)C=CN(C)C)=C1
InChIInChI=1S/C17H19F2N3O3/c1-21(2)9-8-15(23)13-10-12(24-3)11-22(20-13)14-6-4-5-7-16(14)25-17(18)19/h4-11,17,20H,1-3H3
InChIKeyVCEIEYCNMDIVMY-UHFFFAOYSA-N
MW351.35 g/mol
LogP2.63
Rot. Bonds7

About 1-[2-[2-(difluoromethoxy)phenyl]-4-methoxy-1H-pyridazin-6-yl]-3-(dimethylamino)prop-2-en-1-one

1-[2-[2-(difluoromethoxy)phenyl]-4-methoxy-1H-pyridazin-6-yl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 141275897) has the molecular formula C17H19F2N3O3 and a molecular weight of 351.35 g/mol. Its IUPAC name is 1-[2-[2-(difluoromethoxy)phenyl]-4-methoxy-1H-pyridazin-6-yl]-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[2-(difluoromethoxy)phenyl]-4-methoxy-1H-pyridazin-6-yl]-3-(dimethylamino)prop-2-en-1-one
PubChem CID141275897
Molecular FormulaC17H19F2N3O3
Molecular Weight351.35 g/mol
Exact Mass351.14
IUPAC Name1-[2-[2-(difluoromethoxy)phenyl]-4-methoxy-1H-pyridazin-6-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCOC1=CN(c2ccccc2OC(F)F)NC(C(=O)C=CN(C)C)=C1
InChIInChI=1S/C17H19F2N3O3/c1-21(2)9-8-15(23)13-10-12(24-3)11-22(20-13)14-6-4-5-7-16(14)25-17(18)19/h4-11,17,20H,1-3H3
InChIKeyVCEIEYCNMDIVMY-UHFFFAOYSA-N
XLogP2.63
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.63
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

2-[2-(difluoromethoxy)phenyl]-4-methoxy-6-(2-phenylpyrazol-3-yl)-1H-pyridazine
CID 151947175
1-[2-(difluoromethoxy)phenyl]-5-methoxy-N,N-dimethyl-4-oxopyridazine-3-carboxamide
CID 59436241
2-[acetyl(methyl)amino]-2-[2-(difluoromethoxy)phenyl]acetic acid
CID 63701407
(3S)-3-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-6-methylpyran-2,4-dione
CID 2109977
3-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-6-methylpyran-2,4-dione
CID 6145073
3-[2-(difluoromethoxy)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 4796085
(E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 47137697
1-[2-(difluoromethoxy)phenyl]-3-[3-(methylamino)prop-2-enoyl]pyridazin-4-one;methane
CID 159209906
2-(difluoromethoxy)-N-propylbenzamide
CID 60654909
1-[2-(difluoromethoxy)phenyl]pyrrole-2-carboxylic acid
CID 43477022
(4-methoxyphenyl) 2-(difluoromethoxy)benzoate
CID 55341813
methyl 2-(difluoromethoxy)-6-fluorobenzoate
CID 59487507

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(difluoromethoxy)phenyl]-4-methoxy-1H-pyridazin-6-yl]-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of 1-[2-[2-(difluoromethoxy)phenyl]-4-methoxy-1H-pyridazin-6-yl]-3-(dimethylamino)prop-2-en-1-one (CID 141275897) is 1-[2-[2-(difluoromethoxy)phenyl]-4-methoxy-1H-pyridazin-6-yl]-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for 1-[2-[2-(difluoromethoxy)phenyl]-4-methoxy-1H-pyridazin-6-yl]-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for 1-[2-[2-(difluoromethoxy)phenyl]-4-methoxy-1H-pyridazin-6-yl]-3-(dimethylamino)prop-2-en-1-one is COC1=CN(c2ccccc2OC(F)F)NC(C(=O)C=CN(C)C)=C1.
What is the InChIKey of 1-[2-[2-(difluoromethoxy)phenyl]-4-methoxy-1H-pyridazin-6-yl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is VCEIEYCNMDIVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O3/c1-21(2)9-8-15(23)13-10-12(24-3)11-22(20-13)14-6-4-5-7-16(14)25-17(18)19/h4-11,17,20H,1-3H3.
What are the key properties of 1-[2-[2-(difluoromethoxy)phenyl]-4-methoxy-1H-pyridazin-6-yl]-3-(dimethylamino)prop-2-en-1-one?
1-[2-[2-(difluoromethoxy)phenyl]-4-methoxy-1H-pyridazin-6-yl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 351.35 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(difluoromethoxy)phenyl]-4-methoxy-1H-pyridazin-6-yl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 141275897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).