1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-methoxy-N,5-dimethyl-4-oxopyridazine-3-carboxamide

C15H13F2N3O5 — CID 58072516

IUPAC1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-methoxy-N,5-dimethyl-4-oxopyridazine-3-carboxamide
SMILESCON(C)C(=O)c1nn(-c2cccc3c2OC(F)(F)O3)cc(C)c1=O
InChIInChI=1S/C15H13F2N3O5/c1-8-7-20(18-11(12(8)21)14(22)19(2)23-3)9-5-4-6-10-13(9)25-15(16,17)24-10/h4-7H,1-3H3
InChIKeyQKVUHTGVKYMHKU-UHFFFAOYSA-N
MW353.28 g/mol
LogP1.50
Rot. Bonds3

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

1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-methoxy-N,5-dimethyl-4-oxopyridazine-3-carboxamide (PubChem CID 58072516) has the molecular formula C15H13F2N3O5 and a molecular weight of 353.28 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-methoxy-N,5-dimethyl-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-methoxy-N,5-dimethyl-4-oxopyridazine-3-carboxamide
PubChem CID58072516
Molecular FormulaC15H13F2N3O5
Molecular Weight353.28 g/mol
Exact Mass353.08
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-methoxy-N,5-dimethyl-4-oxopyridazine-3-carboxamide
SMILESCON(C)C(=O)c1nn(-c2cccc3c2OC(F)(F)O3)cc(C)c1=O
InChIInChI=1S/C15H13F2N3O5/c1-8-7-20(18-11(12(8)21)14(22)19(2)23-3)9-5-4-6-10-13(9)25-15(16,17)24-10/h4-7H,1-3H3
InChIKeyQKVUHTGVKYMHKU-UHFFFAOYSA-N
XLogP1.50
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methoxy-N,5-dimethyl-4-oxopyridazine-3-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-methoxy-N,5-dimethyl-4-oxopyridazine-3-carboxamide (CID 58072516) is 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-methoxy-N,5-dimethyl-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-methoxy-N,5-dimethyl-4-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-methoxy-N,5-dimethyl-4-oxopyridazine-3-carboxamide is CON(C)C(=O)c1nn(-c2cccc3c2OC(F)(F)O3)cc(C)c1=O.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-methoxy-N,5-dimethyl-4-oxopyridazine-3-carboxamide?
The InChIKey is QKVUHTGVKYMHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O5/c1-8-7-20(18-11(12(8)21)14(22)19(2)23-3)9-5-4-6-10-13(9)25-15(16,17)24-10/h4-7H,1-3H3.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-methoxy-N,5-dimethyl-4-oxopyridazine-3-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-methoxy-N,5-dimethyl-4-oxopyridazine-3-carboxamide has a molecular weight of 353.28 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-methoxy-N,5-dimethyl-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 58072516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).