1-(4-bromo-2,5-difluorophenyl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide

C14H12BrF2N3O4 — CID 58072346

IUPAC1-(4-bromo-2,5-difluorophenyl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide
SMILESCOc1cn(-c2cc(F)c(Br)cc2F)nc(C(=O)N(C)OC)c1=O
InChIInChI=1S/C14H12BrF2N3O4/c1-19(24-3)14(22)12-13(21)11(23-2)6-20(18-12)10-5-8(16)7(15)4-9(10)17/h4-6H,1-3H3
InChIKeyJSPLVNSOZKLUAH-UHFFFAOYSA-N
MW404.17 g/mol
LogP1.92
Rot. Bonds4

About 1-(4-bromo-2,5-difluorophenyl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide

1-(4-bromo-2,5-difluorophenyl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide (PubChem CID 58072346) has the molecular formula C14H12BrF2N3O4 and a molecular weight of 404.17 g/mol. Its IUPAC name is 1-(4-bromo-2,5-difluorophenyl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(4-bromo-2,5-difluorophenyl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide
PubChem CID58072346
Molecular FormulaC14H12BrF2N3O4
Molecular Weight404.17 g/mol
Exact Mass403.00
IUPAC Name1-(4-bromo-2,5-difluorophenyl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide
SMILESCOc1cn(-c2cc(F)c(Br)cc2F)nc(C(=O)N(C)OC)c1=O
InChIInChI=1S/C14H12BrF2N3O4/c1-19(24-3)14(22)12-13(21)11(23-2)6-20(18-12)10-5-8(16)7(15)4-9(10)17/h4-6H,1-3H3
InChIKeyJSPLVNSOZKLUAH-UHFFFAOYSA-N
XLogP1.92
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.17
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide?
The IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide (CID 58072346) is 1-(4-bromo-2,5-difluorophenyl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-(4-bromo-2,5-difluorophenyl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-(4-bromo-2,5-difluorophenyl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide is COc1cn(-c2cc(F)c(Br)cc2F)nc(C(=O)N(C)OC)c1=O.
What is the InChIKey of 1-(4-bromo-2,5-difluorophenyl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide?
The InChIKey is JSPLVNSOZKLUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2N3O4/c1-19(24-3)14(22)12-13(21)11(23-2)6-20(18-12)10-5-8(16)7(15)4-9(10)17/h4-6H,1-3H3.
What are the key properties of 1-(4-bromo-2,5-difluorophenyl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide?
1-(4-bromo-2,5-difluorophenyl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide has a molecular weight of 404.17 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-difluorophenyl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 58072346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).