N-[3-(1,3-benzodioxol-5-yl)propyl]-6-oxo-1H-pyridazine-3-carboxamide

C15H15N3O4 — CID 110661221

IUPACN-[3-(1,3-benzodioxol-5-yl)propyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESO=C(NCCCc1ccc2c(c1)OCO2)c1ccc(=O)[nH]n1
InChIInChI=1S/C15H15N3O4/c19-14-6-4-11(17-18-14)15(20)16-7-1-2-10-3-5-12-13(8-10)22-9-21-12/h3-6,8H,1-2,7,9H2,(H,16,20)(H,18,19)
InChIKeyBZSGFXGXKKJKHM-UHFFFAOYSA-N
MW301.30 g/mol
LogP0.86
Rot. Bonds5

About N-[3-(1,3-benzodioxol-5-yl)propyl]-6-oxo-1H-pyridazine-3-carboxamide

N-[3-(1,3-benzodioxol-5-yl)propyl]-6-oxo-1H-pyridazine-3-carboxamide (PubChem CID 110661221) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)propyl]-6-oxo-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)propyl]-6-oxo-1H-pyridazine-3-carboxamide
PubChem CID110661221
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)propyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESO=C(NCCCc1ccc2c(c1)OCO2)c1ccc(=O)[nH]n1
InChIInChI=1S/C15H15N3O4/c19-14-6-4-11(17-18-14)15(20)16-7-1-2-10-3-5-12-13(8-10)22-9-21-12/h3-6,8H,1-2,7,9H2,(H,16,20)(H,18,19)
InChIKeyBZSGFXGXKKJKHM-UHFFFAOYSA-N
XLogP0.86
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1,3-benzodioxol-5-yl)propyl]-2-bromobenzamide
CID 110371214
2-(1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)acetamide
CID 110767409
N-[3-(1,3-benzodioxol-5-yl)propyl]-3,5-dimethoxybenzamide
CID 110371217
(2R)-2-amino-N-[3-(1,3-benzodioxol-5-yl)propyl]propanamide
CID 14620802
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,5-dimethylpyrazole-3-carboxamide
CID 78905048
3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide
CID 43417651
2-[3-(1,3-benzodioxol-5-yl)propylamino]ethanol
CID 171619202
6-oxo-N-[2-[(2-phenylacetyl)amino]ethyl]-1H-pyridazine-3-carboxamide
CID 108539979
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]acetamide
CID 110633665
N-[4-(4-fluorophenyl)butyl]-1,3-benzodioxole-5-carboxamide
CID 110288748
N-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylpropylamino)pyridazine-3-carboxamide
CID 109120437
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide
CID 110615628

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)propyl]-6-oxo-1H-pyridazine-3-carboxamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)propyl]-6-oxo-1H-pyridazine-3-carboxamide (CID 110661221) is N-[3-(1,3-benzodioxol-5-yl)propyl]-6-oxo-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)propyl]-6-oxo-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)propyl]-6-oxo-1H-pyridazine-3-carboxamide is O=C(NCCCc1ccc2c(c1)OCO2)c1ccc(=O)[nH]n1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)propyl]-6-oxo-1H-pyridazine-3-carboxamide?
The InChIKey is BZSGFXGXKKJKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c19-14-6-4-11(17-18-14)15(20)16-7-1-2-10-3-5-12-13(8-10)22-9-21-12/h3-6,8H,1-2,7,9H2,(H,16,20)(H,18,19).
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)propyl]-6-oxo-1H-pyridazine-3-carboxamide?
N-[3-(1,3-benzodioxol-5-yl)propyl]-6-oxo-1H-pyridazine-3-carboxamide has a molecular weight of 301.30 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yl)propyl]-6-oxo-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 110661221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).