1-[(4-fluorophenyl)methyl]-N-[2-(4-methoxyphenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

C21H22FN3O4 — CID 55772635

IUPAC1-[(4-fluorophenyl)methyl]-N-[2-(4-methoxyphenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCOc1ccc(OCCNC(=O)C2=NN(Cc3ccc(F)cc3)C(=O)CC2)cc1
InChIInChI=1S/C21H22FN3O4/c1-28-17-6-8-18(9-7-17)29-13-12-23-21(27)19-10-11-20(26)25(24-19)14-15-2-4-16(22)5-3-15/h2-9H,10-14H2,1H3,(H,23,27)
InChIKeyNNGOLEHWPOSPLM-UHFFFAOYSA-N
MW399.42 g/mol
LogP2.51
Rot. Bonds8

About 1-[(4-fluorophenyl)methyl]-N-[2-(4-methoxyphenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

1-[(4-fluorophenyl)methyl]-N-[2-(4-methoxyphenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 55772635) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-N-[2-(4-methoxyphenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-N-[2-(4-methoxyphenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID55772635
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name1-[(4-fluorophenyl)methyl]-N-[2-(4-methoxyphenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCOc1ccc(OCCNC(=O)C2=NN(Cc3ccc(F)cc3)C(=O)CC2)cc1
InChIInChI=1S/C21H22FN3O4/c1-28-17-6-8-18(9-7-17)29-13-12-23-21(27)19-10-11-20(26)25(24-19)14-15-2-4-16(22)5-3-15/h2-9H,10-14H2,1H3,(H,23,27)
InChIKeyNNGOLEHWPOSPLM-UHFFFAOYSA-N
XLogP2.51
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,5-difluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 60610295
2-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]acetic acid
CID 119136384
1-(2,5-dimethylphenyl)-N-[2-(4-fluorophenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 37363132
1-[(4-fluorophenyl)methyl]-N-[2-(3-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 60611449
3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]-2-methylpropanoic acid
CID 119237029
N-[(3-ethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55783925
N-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55978031
1-[(4-fluorophenyl)methyl]-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 87025957
N-[4-(difluoromethoxy)phenyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55765041
N-[3-(3-ethoxypropylcarbamoyl)phenyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55802024
4-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229584
N,1-bis[(4-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55771101

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[2-(4-methoxyphenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[2-(4-methoxyphenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 55772635) is 1-[(4-fluorophenyl)methyl]-N-[2-(4-methoxyphenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-N-[2-(4-methoxyphenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-N-[2-(4-methoxyphenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is COc1ccc(OCCNC(=O)C2=NN(Cc3ccc(F)cc3)C(=O)CC2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-N-[2-(4-methoxyphenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is NNGOLEHWPOSPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-28-17-6-8-18(9-7-17)29-13-12-23-21(27)19-10-11-20(26)25(24-19)14-15-2-4-16(22)5-3-15/h2-9H,10-14H2,1H3,(H,23,27).
What are the key properties of 1-[(4-fluorophenyl)methyl]-N-[2-(4-methoxyphenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
1-[(4-fluorophenyl)methyl]-N-[2-(4-methoxyphenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 399.42 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-N-[2-(4-methoxyphenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 55772635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).