6-oxo-N-(3-pyrrol-1-ylpropyl)-1H-pyridazine-3-carboxamide

C12H14N4O2 — CID 90500511

IUPAC6-oxo-N-(3-pyrrol-1-ylpropyl)-1H-pyridazine-3-carboxamide
SMILESO=C(NCCCn1cccc1)c1ccc(=O)[nH]n1
InChIInChI=1S/C12H14N4O2/c17-11-5-4-10(14-15-11)12(18)13-6-3-9-16-7-1-2-8-16/h1-2,4-5,7-8H,3,6,9H2,(H,13,18)(H,15,17)
InChIKeyOUCSMUSIBXBETO-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.39
Rot. Bonds5

About 6-oxo-N-(3-pyrrol-1-ylpropyl)-1H-pyridazine-3-carboxamide

6-oxo-N-(3-pyrrol-1-ylpropyl)-1H-pyridazine-3-carboxamide (PubChem CID 90500511) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 6-oxo-N-(3-pyrrol-1-ylpropyl)-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-oxo-N-(3-pyrrol-1-ylpropyl)-1H-pyridazine-3-carboxamide
PubChem CID90500511
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name6-oxo-N-(3-pyrrol-1-ylpropyl)-1H-pyridazine-3-carboxamide
SMILESO=C(NCCCn1cccc1)c1ccc(=O)[nH]n1
InChIInChI=1S/C12H14N4O2/c17-11-5-4-10(14-15-11)12(18)13-6-3-9-16-7-1-2-8-16/h1-2,4-5,7-8H,3,6,9H2,(H,13,18)(H,15,17)
InChIKeyOUCSMUSIBXBETO-UHFFFAOYSA-N
XLogP0.39
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-(3-pyrrol-1-ylpropyl)-1H-pyridazine-3-carboxamide?
The IUPAC name of 6-oxo-N-(3-pyrrol-1-ylpropyl)-1H-pyridazine-3-carboxamide (CID 90500511) is 6-oxo-N-(3-pyrrol-1-ylpropyl)-1H-pyridazine-3-carboxamide.
What is the SMILES notation for 6-oxo-N-(3-pyrrol-1-ylpropyl)-1H-pyridazine-3-carboxamide?
The canonical SMILES for 6-oxo-N-(3-pyrrol-1-ylpropyl)-1H-pyridazine-3-carboxamide is O=C(NCCCn1cccc1)c1ccc(=O)[nH]n1.
What is the InChIKey of 6-oxo-N-(3-pyrrol-1-ylpropyl)-1H-pyridazine-3-carboxamide?
The InChIKey is OUCSMUSIBXBETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c17-11-5-4-10(14-15-11)12(18)13-6-3-9-16-7-1-2-8-16/h1-2,4-5,7-8H,3,6,9H2,(H,13,18)(H,15,17).
What are the key properties of 6-oxo-N-(3-pyrrol-1-ylpropyl)-1H-pyridazine-3-carboxamide?
6-oxo-N-(3-pyrrol-1-ylpropyl)-1H-pyridazine-3-carboxamide has a molecular weight of 246.27 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-(3-pyrrol-1-ylpropyl)-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 90500511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).