3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one

C13H19N3O2 — CID 95217019

IUPAC3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCCCC[C@H]1C=CCN1C(=O)C1=NNC(=O)CC1
InChIInChI=1S/C13H19N3O2/c1-2-3-5-10-6-4-9-16(10)13(18)11-7-8-12(17)15-14-11/h4,6,10H,2-3,5,7-9H2,1H3,(H,15,17)/t10-/m0/s1
InChIKeyLDRXABZNVSEJGY-JTQLQIEISA-N
MW249.31 g/mol
LogP1.21
Rot. Bonds4

About 3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one

3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 95217019) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID95217019
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCCCC[C@H]1C=CCN1C(=O)C1=NNC(=O)CC1
InChIInChI=1S/C13H19N3O2/c1-2-3-5-10-6-4-9-16(10)13(18)11-7-8-12(17)15-14-11/h4,6,10H,2-3,5,7-9H2,1H3,(H,15,17)/t10-/m0/s1
InChIKeyLDRXABZNVSEJGY-JTQLQIEISA-N
XLogP1.21
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one (CID 95217019) is 3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one is CCCC[C@H]1C=CCN1C(=O)C1=NNC(=O)CC1.
What is the InChIKey of 3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is LDRXABZNVSEJGY-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N3O2/c1-2-3-5-10-6-4-9-16(10)13(18)11-7-8-12(17)15-14-11/h4,6,10H,2-3,5,7-9H2,1H3,(H,15,17)/t10-/m0/s1.
What are the key properties of 3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 249.31 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 95217019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).