1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide

C15H13F2N3O6 — CID 86643933

IUPAC1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide
SMILESCOc1cn(-c2cccc3c2OC(F)(F)O3)nc(C(=O)N(C)OC)c1=O
InChIInChI=1S/C15H13F2N3O6/c1-19(24-3)14(22)11-12(21)10(23-2)7-20(18-11)8-5-4-6-9-13(8)26-15(16,17)25-9/h4-7H,1-3H3
InChIKeyVUYMGJXYWJBCMJ-UHFFFAOYSA-N
MW369.28 g/mol
LogP1.20
Rot. Bonds4

About 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide (PubChem CID 86643933) has the molecular formula C15H13F2N3O6 and a molecular weight of 369.28 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide
PubChem CID86643933
Molecular FormulaC15H13F2N3O6
Molecular Weight369.28 g/mol
Exact Mass369.08
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide
SMILESCOc1cn(-c2cccc3c2OC(F)(F)O3)nc(C(=O)N(C)OC)c1=O
InChIInChI=1S/C15H13F2N3O6/c1-19(24-3)14(22)11-12(21)10(23-2)7-20(18-11)8-5-4-6-9-13(8)26-15(16,17)25-9/h4-7H,1-3H3
InChIKeyVUYMGJXYWJBCMJ-UHFFFAOYSA-N
XLogP1.20
TPSA92.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide (CID 86643933) is 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide is COc1cn(-c2cccc3c2OC(F)(F)O3)nc(C(=O)N(C)OC)c1=O.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide?
The InChIKey is VUYMGJXYWJBCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O6/c1-19(24-3)14(22)11-12(21)10(23-2)7-20(18-11)8-5-4-6-9-13(8)26-15(16,17)25-9/h4-7H,1-3H3.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide has a molecular weight of 369.28 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 86643933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).