N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide

C14H12Cl2FN3O2 — CID 51150886

IUPACN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
SMILESCC(NC(=O)c1ccc(=O)n(C)n1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H12Cl2FN3O2/c1-7(8-5-11(17)10(16)6-9(8)15)18-14(22)12-3-4-13(21)20(2)19-12/h3-7H,1-2H3,(H,18,22)
InChIKeyNGZZJTRVTRKKDB-UHFFFAOYSA-N
MW344.17 g/mol
LogP2.72
Rot. Bonds3

About N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide (PubChem CID 51150886) has the molecular formula C14H12Cl2FN3O2 and a molecular weight of 344.17 g/mol. Its IUPAC name is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
PubChem CID51150886
Molecular FormulaC14H12Cl2FN3O2
Molecular Weight344.17 g/mol
Exact Mass343.03
IUPAC NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
SMILESCC(NC(=O)c1ccc(=O)n(C)n1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H12Cl2FN3O2/c1-7(8-5-11(17)10(16)6-9(8)15)18-14(22)12-3-4-13(21)20(2)19-12/h3-7H,1-2H3,(H,18,22)
InChIKeyNGZZJTRVTRKKDB-UHFFFAOYSA-N
XLogP2.72
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-fluorophenyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 17429467
1-tert-butyl-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxamide
CID 112834271
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-pyridin-4-yl-1,2-oxazole-3-carboxamide
CID 112844831
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylfuran-2-carboxamide
CID 112764235
N-[(2S)-butan-2-yl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 42443185
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-methylpropanoylamino)benzamide
CID 112819236
N-(4-hydroxybutan-2-yl)-1-methyl-6-oxopyridazine-3-carboxamide
CID 81041108
N-(4-amino-3,5-dichlorophenyl)-1-methyl-6-oxopyridazine-3-carboxamide
CID 47111526
N-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 125165596
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methylsulfonylbenzamide
CID 51150883
2,4-dichloro-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-fluorobenzamide
CID 48529543
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(diethylamino)acetamide
CID 112799664

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide (CID 51150886) is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide is CC(NC(=O)c1ccc(=O)n(C)n1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The InChIKey is NGZZJTRVTRKKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2FN3O2/c1-7(8-5-11(17)10(16)6-9(8)15)18-14(22)12-3-4-13(21)20(2)19-12/h3-7H,1-2H3,(H,18,22).
What are the key properties of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide?
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide has a molecular weight of 344.17 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 51150886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).