1-(2-fluorophenyl)-N-[1-(2-hydroxyphenyl)ethyl]-N,6-dimethyl-4-oxopyridazine-3-carboxamide

C21H20FN3O3 — CID 71847040

IUPAC1-(2-fluorophenyl)-N-[1-(2-hydroxyphenyl)ethyl]-N,6-dimethyl-4-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)N(C)C(C)c2ccccc2O)nn1-c1ccccc1F
InChIInChI=1S/C21H20FN3O3/c1-13-12-19(27)20(23-25(13)17-10-6-5-9-16(17)22)21(28)24(3)14(2)15-8-4-7-11-18(15)26/h4-12,14,26H,1-3H3
InChIKeyMMGLEMSXUPVEEU-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.22
Rot. Bonds4

About 1-(2-fluorophenyl)-N-[1-(2-hydroxyphenyl)ethyl]-N,6-dimethyl-4-oxopyridazine-3-carboxamide

1-(2-fluorophenyl)-N-[1-(2-hydroxyphenyl)ethyl]-N,6-dimethyl-4-oxopyridazine-3-carboxamide (PubChem CID 71847040) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-[1-(2-hydroxyphenyl)ethyl]-N,6-dimethyl-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N-[1-(2-hydroxyphenyl)ethyl]-N,6-dimethyl-4-oxopyridazine-3-carboxamide
PubChem CID71847040
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name1-(2-fluorophenyl)-N-[1-(2-hydroxyphenyl)ethyl]-N,6-dimethyl-4-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)N(C)C(C)c2ccccc2O)nn1-c1ccccc1F
InChIInChI=1S/C21H20FN3O3/c1-13-12-19(27)20(23-25(13)17-10-6-5-9-16(17)22)21(28)24(3)14(2)15-8-4-7-11-18(15)26/h4-12,14,26H,1-3H3
InChIKeyMMGLEMSXUPVEEU-UHFFFAOYSA-N
XLogP3.22
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-benzamidophenyl)ethyl]-1-(2-fluorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide
CID 46688011
1-(2-fluorophenyl)-N-(2-hydroxyethyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide
CID 110886119
2-[butan-2-yl-[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]acetic acid
CID 119955090
1-(2-fluorophenyl)-6-methyl-N-(3-methylbutyl)-4-oxopyridazine-3-carboxamide
CID 26689309
N-[1-(2,4-dichlorophenyl)ethyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55581423
1-(2-fluorophenyl)-6-methyl-N-[2-(methylamino)propyl]-4-oxopyridazine-3-carboxamide
CID 120827965
1-(2-fluorophenyl)-N,6-dimethyl-N-(4-methylcyclohexyl)-4-oxopyridazine-3-carboxamide
CID 47014577
N-[(2,4-dimethylphenyl)methyl]-1-(2-fluorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide
CID 18117120
1-(2-fluorophenyl)-N-(2-hydroxyethyl)-6-methyl-4-oxo-N-propylpyridazine-3-carboxamide
CID 110887162
N-(3-amino-2,2-dimethylpropyl)-1-(2-fluorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide;hydrochloride
CID 119654876
N-[(5-chlorothiophen-2-yl)methyl]-1-(2-fluorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide
CID 51230221
1-(2-fluorophenyl)-N,6-dimethyl-N-[2-(2-methylphenoxy)ethyl]-4-oxopyridazine-3-carboxamide
CID 18120193

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-[1-(2-hydroxyphenyl)ethyl]-N,6-dimethyl-4-oxopyridazine-3-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)-N-[1-(2-hydroxyphenyl)ethyl]-N,6-dimethyl-4-oxopyridazine-3-carboxamide (CID 71847040) is 1-(2-fluorophenyl)-N-[1-(2-hydroxyphenyl)ethyl]-N,6-dimethyl-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)-N-[1-(2-hydroxyphenyl)ethyl]-N,6-dimethyl-4-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)-N-[1-(2-hydroxyphenyl)ethyl]-N,6-dimethyl-4-oxopyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)N(C)C(C)c2ccccc2O)nn1-c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-N-[1-(2-hydroxyphenyl)ethyl]-N,6-dimethyl-4-oxopyridazine-3-carboxamide?
The InChIKey is MMGLEMSXUPVEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-13-12-19(27)20(23-25(13)17-10-6-5-9-16(17)22)21(28)24(3)14(2)15-8-4-7-11-18(15)26/h4-12,14,26H,1-3H3.
What are the key properties of 1-(2-fluorophenyl)-N-[1-(2-hydroxyphenyl)ethyl]-N,6-dimethyl-4-oxopyridazine-3-carboxamide?
1-(2-fluorophenyl)-N-[1-(2-hydroxyphenyl)ethyl]-N,6-dimethyl-4-oxopyridazine-3-carboxamide has a molecular weight of 381.41 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-[1-(2-hydroxyphenyl)ethyl]-N,6-dimethyl-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 71847040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).