N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridazine-3-carboxamide

C13H11N3O4 — CID 947294

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridazine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(=O)[nH]n1
InChIInChI=1S/C13H11N3O4/c17-12-4-2-9(15-16-12)13(18)14-6-8-1-3-10-11(5-8)20-7-19-10/h1-5H,6-7H2,(H,14,18)(H,16,17)
InChIKeyVONRCCZLJDTICX-UHFFFAOYSA-N
MW273.25 g/mol
LogP0.43
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridazine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridazine-3-carboxamide (PubChem CID 947294) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridazine-3-carboxamide
PubChem CID947294
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridazine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(=O)[nH]n1
InChIInChI=1S/C13H11N3O4/c17-12-4-2-9(15-16-12)13(18)14-6-8-1-3-10-11(5-8)20-7-19-10/h1-5H,6-7H2,(H,14,18)(H,16,17)
InChIKeyVONRCCZLJDTICX-UHFFFAOYSA-N
XLogP0.43
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridazine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridazine-3-carboxamide (CID 947294) is N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridazine-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc(=O)[nH]n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridazine-3-carboxamide?
The InChIKey is VONRCCZLJDTICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c17-12-4-2-9(15-16-12)13(18)14-6-8-1-3-10-11(5-8)20-7-19-10/h1-5H,6-7H2,(H,14,18)(H,16,17).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridazine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridazine-3-carboxamide has a molecular weight of 273.25 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 947294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).