5-(propylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one

C12H18F3N3O2 — CID 103220334

IUPAC5-(propylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
SMILESCCCNc1cnn(CCCOCC(F)(F)F)c(=O)c1
InChIInChI=1S/C12H18F3N3O2/c1-2-4-16-10-7-11(19)18(17-8-10)5-3-6-20-9-12(13,14)15/h7-8,16H,2-6,9H2,1H3
InChIKeyYXKMMBFEFRHQHF-UHFFFAOYSA-N
MW293.29 g/mol
LogP2.03
Rot. Bonds8

About 5-(propylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one

5-(propylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one (PubChem CID 103220334) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is 5-(propylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one.

Molecular Properties

Compound Name5-(propylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
PubChem CID103220334
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Name5-(propylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
SMILESCCCNc1cnn(CCCOCC(F)(F)F)c(=O)c1
InChIInChI=1S/C12H18F3N3O2/c1-2-4-16-10-7-11(19)18(17-8-10)5-3-6-20-9-12(13,14)15/h7-8,16H,2-6,9H2,1H3
InChIKeyYXKMMBFEFRHQHF-UHFFFAOYSA-N
XLogP2.03
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-N-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}propanamide
CID 56885431
3,3,3-trifluoro-N-[2-[(2R)-4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl]propanamide
CID 95709508
3,3,3-trifluoro-N-[2-[(2S)-4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl]propanamide
CID 95709509
5-Amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
CID 103218426
5-(Methylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
CID 103218742
5-(Ethylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
CID 103219178
5-(Ethylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
CID 103219215
5-(Propan-2-ylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
CID 103219562
5-(Propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
CID 103219592
5-(Cyclopropylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
CID 103219987
5-(Cyclopropylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
CID 103220020
2-[6-oxo-4-(propylamino)pyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 103220293

Frequently Asked Questions

What is the IUPAC name of 5-(propylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
The IUPAC name of 5-(propylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one (CID 103220334) is 5-(propylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one.
What is the SMILES notation for 5-(propylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
The canonical SMILES for 5-(propylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one is CCCNc1cnn(CCCOCC(F)(F)F)c(=O)c1.
What is the InChIKey of 5-(propylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
The InChIKey is YXKMMBFEFRHQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c1-2-4-16-10-7-11(19)18(17-8-10)5-3-6-20-9-12(13,14)15/h7-8,16H,2-6,9H2,1H3.
What are the key properties of 5-(propylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
5-(propylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one has a molecular weight of 293.29 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one is sourced from PubChem (CID 103220334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).