(E)-3-(4-methoxyphenyl)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]prop-2-enamide

C21H21N3O3 — CID 95988823

IUPAC(E)-3-(4-methoxyphenyl)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(C3=NNC(=O)C[C@H]3C)cc2)cc1
InChIInChI=1S/C21H21N3O3/c1-14-13-20(26)23-24-21(14)16-6-8-17(9-7-16)22-19(25)12-5-15-3-10-18(27-2)11-4-15/h3-12,14H,13H2,1-2H3,(H,22,25)(H,23,26)/b12-5+/t14-/m1/s1
InChIKeyBSOWDHSUEGSXIU-IMBBRHANSA-N
MW363.42 g/mol
LogP3.21
Rot. Bonds5

About (E)-3-(4-methoxyphenyl)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]prop-2-enamide (PubChem CID 95988823) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]prop-2-enamide
PubChem CID95988823
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(E)-3-(4-methoxyphenyl)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(C3=NNC(=O)C[C@H]3C)cc2)cc1
InChIInChI=1S/C21H21N3O3/c1-14-13-20(26)23-24-21(14)16-6-8-17(9-7-16)22-19(25)12-5-15-3-10-18(27-2)11-4-15/h3-12,14H,13H2,1-2H3,(H,22,25)(H,23,26)/b12-5+/t14-/m1/s1
InChIKeyBSOWDHSUEGSXIU-IMBBRHANSA-N
XLogP3.21
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]acetamide
CID 10562323
4-(4-methoxyphenyl)-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]thiophene-2-carboxamide
CID 142082466
3-(4-chlorophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 692413
N-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 773597
3,3,3-trifluoro-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide
CID 70599674
(E)-3-(4-methoxyphenyl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 954315
4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-N-naphthalen-2-ylbenzamide
CID 20765693
phenyl 4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-4-oxobutanoate
CID 45034728
(E)-N-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 5404828
N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]furan-2-carboxamide
CID 13228917
2,3-dimethyl-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-4-oxopentanethioamide
CID 88654008
3-methoxy-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 171678971

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]prop-2-enamide (CID 95988823) is (E)-3-(4-methoxyphenyl)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccc(C3=NNC(=O)C[C@H]3C)cc2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]prop-2-enamide?
The InChIKey is BSOWDHSUEGSXIU-IMBBRHANSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14-13-20(26)23-24-21(14)16-6-8-17(9-7-16)22-19(25)12-5-15-3-10-18(27-2)11-4-15/h3-12,14H,13H2,1-2H3,(H,22,25)(H,23,26)/b12-5+/t14-/m1/s1.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]prop-2-enamide has a molecular weight of 363.42 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 95988823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).