1-(2,5-dimethylphenyl)-N-[2-(3-fluorophenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

C21H22FN3O3 — CID 46433241

IUPAC1-(2,5-dimethylphenyl)-N-[2-(3-fluorophenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCc1ccc(C)c(N2N=C(C(=O)NCCOc3cccc(F)c3)CCC2=O)c1
InChIInChI=1S/C21H22FN3O3/c1-14-6-7-15(2)19(12-14)25-20(26)9-8-18(24-25)21(27)23-10-11-28-17-5-3-4-16(22)13-17/h3-7,12-13H,8-11H2,1-2H3,(H,23,27)
InChIKeyFQYALBCDNZTHKD-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.12
Rot. Bonds6

About 1-(2,5-dimethylphenyl)-N-[2-(3-fluorophenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

1-(2,5-dimethylphenyl)-N-[2-(3-fluorophenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 46433241) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-N-[2-(3-fluorophenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-N-[2-(3-fluorophenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID46433241
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name1-(2,5-dimethylphenyl)-N-[2-(3-fluorophenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCc1ccc(C)c(N2N=C(C(=O)NCCOc3cccc(F)c3)CCC2=O)c1
InChIInChI=1S/C21H22FN3O3/c1-14-6-7-15(2)19(12-14)25-20(26)9-8-18(24-25)21(27)23-10-11-28-17-5-3-4-16(22)13-17/h3-7,12-13H,8-11H2,1-2H3,(H,23,27)
InChIKeyFQYALBCDNZTHKD-UHFFFAOYSA-N
XLogP3.12
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylphenyl)-N-[2-(3-methoxyphenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55586186
1-(2,5-dimethylphenyl)-N-[2-(4-fluorophenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 37363132
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 43007309
1-(2,5-dimethylphenyl)-N-[2-(2-methylpropoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 60532904
1-(2,5-dimethylphenyl)-6-oxo-N-[3-(oxolan-2-ylmethoxy)phenyl]-4,5-dihydropyridazine-3-carboxamide
CID 43056022
1-(2,5-dimethylphenyl)-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 51072519
1-(2,5-dimethylphenyl)-6-oxo-N-[3-(pyrimidin-2-ylamino)propyl]-4,5-dihydropyridazine-3-carboxamide
CID 60518761
N-[2-(cyclopropanecarbonylamino)ethyl]-1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 51153065
1-(2,5-dimethylphenyl)-N-(1-hydroxypropan-2-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 78856979
1-(2,5-dimethylphenyl)-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55331622
1-N,4-N-bis[2-(3-fluorophenoxy)ethyl]benzene-1,4-dicarboxamide
CID 166196673
4-(2,4-dimethylphenyl)sulfonyl-N-[2-(3-fluorophenoxy)ethyl]piperazine-1-carboxamide
CID 38336408

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-N-[2-(3-fluorophenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-(2,5-dimethylphenyl)-N-[2-(3-fluorophenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 46433241) is 1-(2,5-dimethylphenyl)-N-[2-(3-fluorophenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-N-[2-(3-fluorophenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-(2,5-dimethylphenyl)-N-[2-(3-fluorophenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is Cc1ccc(C)c(N2N=C(C(=O)NCCOc3cccc(F)c3)CCC2=O)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-N-[2-(3-fluorophenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is FQYALBCDNZTHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-14-6-7-15(2)19(12-14)25-20(26)9-8-18(24-25)21(27)23-10-11-28-17-5-3-4-16(22)13-17/h3-7,12-13H,8-11H2,1-2H3,(H,23,27).
What are the key properties of 1-(2,5-dimethylphenyl)-N-[2-(3-fluorophenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
1-(2,5-dimethylphenyl)-N-[2-(3-fluorophenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 383.42 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-N-[2-(3-fluorophenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 46433241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).