6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylic acid

C13H11N3O4 — CID 62907498

IUPAC6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(NCc2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C13H11N3O4/c17-13(18)9-2-4-12(16-15-9)14-6-8-1-3-10-11(5-8)20-7-19-10/h1-5H,6-7H2,(H,14,16)(H,17,18)
InChIKeyBIHDZJCXFYCCHS-UHFFFAOYSA-N
MW273.25 g/mol
LogP1.52
Rot. Bonds4

About 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylic acid

6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylic acid (PubChem CID 62907498) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylic acid
PubChem CID62907498
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(NCc2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C13H11N3O4/c17-13(18)9-2-4-12(16-15-9)14-6-8-1-3-10-11(5-8)20-7-19-10/h1-5H,6-7H2,(H,14,16)(H,17,18)
InChIKeyBIHDZJCXFYCCHS-UHFFFAOYSA-N
XLogP1.52
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxamide
CID 79006050
methyl 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylate
CID 60757560
6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methylphenyl)methyl]pyridazine-3-carboxamide
CID 109118589
6-(1,3-benzodioxol-5-ylmethylamino)-N-cyclohexylpyridazine-3-carboxamide
CID 109113004
N-[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-2-methylpropanamide
CID 113041820
N-(1,3-benzodioxol-5-ylmethyl)-6-[(3-methylphenyl)methylamino]pyridazine-3-carboxamide
CID 109118236
[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109120358
6-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-difluorophenyl)pyridazine-3-carboxamide
CID 109120416
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-phenylethylamino)pyridazine-3-carboxamide
CID 109120429
N-(1,3-benzodioxol-5-ylmethyl)-6-[(2-chlorophenyl)methylamino]pyridazine-3-carboxamide
CID 109119641
N-[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-2-(2-fluorophenyl)acetamide
CID 113041856
N-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylpropylamino)pyridazine-3-carboxamide
CID 109120437

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylic acid?
The IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylic acid (CID 62907498) is 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylic acid?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylic acid is O=C(O)c1ccc(NCc2ccc3c(c2)OCO3)nn1.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylic acid?
The InChIKey is BIHDZJCXFYCCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c17-13(18)9-2-4-12(16-15-9)14-6-8-1-3-10-11(5-8)20-7-19-10/h1-5H,6-7H2,(H,14,16)(H,17,18).
What are the key properties of 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylic acid?
6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylic acid has a molecular weight of 273.25 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylic acid is sourced from PubChem (CID 62907498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).