N-butyl-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide

C17H21N3O2 — CID 3239462

IUPACN-butyl-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
SMILESCCCCNC(=O)CCn1nc(-c2ccccc2)ccc1=O
InChIInChI=1S/C17H21N3O2/c1-2-3-12-18-16(21)11-13-20-17(22)10-9-15(19-20)14-7-5-4-6-8-14/h4-10H,2-3,11-13H2,1H3,(H,18,21)
InChIKeyLXKKCBHXAAONBM-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.22
Rot. Bonds7

About N-butyl-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide

N-butyl-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide (PubChem CID 3239462) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is N-butyl-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide.

Molecular Properties

Compound NameN-butyl-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
PubChem CID3239462
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC NameN-butyl-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
SMILESCCCCNC(=O)CCn1nc(-c2ccccc2)ccc1=O
InChIInChI=1S/C17H21N3O2/c1-2-3-12-18-16(21)11-13-20-17(22)10-9-15(19-20)14-7-5-4-6-8-14/h4-10H,2-3,11-13H2,1H3,(H,18,21)
InChIKeyLXKKCBHXAAONBM-UHFFFAOYSA-N
XLogP2.22
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
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 N-butyl-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide?
The IUPAC name of N-butyl-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide (CID 3239462) is N-butyl-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide.
What is the SMILES notation for N-butyl-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide?
The canonical SMILES for N-butyl-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide is CCCCNC(=O)CCn1nc(-c2ccccc2)ccc1=O.
What is the InChIKey of N-butyl-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide?
The InChIKey is LXKKCBHXAAONBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-2-3-12-18-16(21)11-13-20-17(22)10-9-15(19-20)14-7-5-4-6-8-14/h4-10H,2-3,11-13H2,1H3,(H,18,21).
What are the key properties of N-butyl-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide?
N-butyl-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide has a molecular weight of 299.37 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide is sourced from PubChem (CID 3239462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).