1-benzyl-6-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxamide

C17H20F3N3O3 — CID 86993326

IUPAC1-benzyl-6-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxamide
SMILESO=C(NCCCOCC(F)(F)F)C1=NN(Cc2ccccc2)C(=O)CC1
InChIInChI=1S/C17H20F3N3O3/c18-17(19,20)12-26-10-4-9-21-16(25)14-7-8-15(24)23(22-14)11-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2,(H,21,25)
InChIKeyANODJZLEWXLJIL-UHFFFAOYSA-N
MW371.36 g/mol
LogP2.25
Rot. Bonds8

About 1-benzyl-6-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxamide

1-benzyl-6-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxamide (PubChem CID 86993326) has the molecular formula C17H20F3N3O3 and a molecular weight of 371.36 g/mol. Its IUPAC name is 1-benzyl-6-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-6-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxamide
PubChem CID86993326
Molecular FormulaC17H20F3N3O3
Molecular Weight371.36 g/mol
Exact Mass371.15
IUPAC Name1-benzyl-6-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxamide
SMILESO=C(NCCCOCC(F)(F)F)C1=NN(Cc2ccccc2)C(=O)CC1
InChIInChI=1S/C17H20F3N3O3/c18-17(19,20)12-26-10-4-9-21-16(25)14-7-8-15(24)23(22-14)11-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2,(H,21,25)
InChIKeyANODJZLEWXLJIL-UHFFFAOYSA-N
XLogP2.25
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-benzyl-6-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxamide 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 1-benzyl-6-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-benzyl-6-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxamide (CID 86993326) is 1-benzyl-6-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-benzyl-6-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-benzyl-6-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxamide is O=C(NCCCOCC(F)(F)F)C1=NN(Cc2ccccc2)C(=O)CC1.
What is the InChIKey of 1-benzyl-6-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is ANODJZLEWXLJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O3/c18-17(19,20)12-26-10-4-9-21-16(25)14-7-8-15(24)23(22-14)11-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2,(H,21,25).
What are the key properties of 1-benzyl-6-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxamide?
1-benzyl-6-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 371.36 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 86993326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).