methyl 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylate

C14H13N3O4 — CID 60757560

IUPACmethyl 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(NCc2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C14H13N3O4/c1-19-14(18)10-3-5-13(17-16-10)15-7-9-2-4-11-12(6-9)21-8-20-11/h2-6H,7-8H2,1H3,(H,15,17)
InChIKeyVTYZBFGHABZPLC-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.60
Rot. Bonds4

About methyl 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylate

methyl 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylate (PubChem CID 60757560) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is methyl 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylate
PubChem CID60757560
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Namemethyl 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(NCc2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C14H13N3O4/c1-19-14(18)10-3-5-13(17-16-10)15-7-9-2-4-11-12(6-9)21-8-20-11/h2-6H,7-8H2,1H3,(H,15,17)
InChIKeyVTYZBFGHABZPLC-UHFFFAOYSA-N
XLogP1.60
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxamide
CID 79006050
6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylic acid
CID 62907498
6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methylphenyl)methyl]pyridazine-3-carboxamide
CID 109118589
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)-N-cyclohexylpyridazine-3-carboxamide
CID 109113004
6-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-difluorophenyl)pyridazine-3-carboxamide
CID 109120416
N-(1,3-benzodioxol-5-ylmethyl)-6-[(2-chlorophenyl)methylamino]pyridazine-3-carboxamide
CID 109119641
[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109120358
N-[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-2-(2-fluorophenyl)acetamide
CID 113041856
N-(1,3-benzodioxol-5-yl)-6-[(3-methylphenyl)methylamino]pyridazine-3-carboxamide
CID 109118331
N-[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-2-methylbenzenesulfonamide
CID 113041877

Frequently Asked Questions

What is the IUPAC name of methyl 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylate?
The IUPAC name of methyl 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylate (CID 60757560) is methyl 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylate is COC(=O)c1ccc(NCc2ccc3c(c2)OCO3)nn1.
What is the InChIKey of methyl 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylate?
The InChIKey is VTYZBFGHABZPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-19-14(18)10-3-5-13(17-16-10)15-7-9-2-4-11-12(6-9)21-8-20-11/h2-6H,7-8H2,1H3,(H,15,17).
What are the key properties of methyl 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylate?
methyl 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylate has a molecular weight of 287.28 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylate is sourced from PubChem (CID 60757560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).