4-(5,5,5-trifluoropentylamino)-1H-pyridazin-6-one

C9H12F3N3O — CID 114392392

IUPAC4-(5,5,5-trifluoropentylamino)-1H-pyridazin-6-one
SMILESO=c1cc(NCCCCC(F)(F)F)cn[nH]1
InChIInChI=1S/C9H12F3N3O/c10-9(11,12)3-1-2-4-13-7-5-8(16)15-14-6-7/h5-6H,1-4H2,(H2,13,15,16)
InChIKeyCTBLMSCLVBHPSL-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.91
Rot. Bonds5

About 4-(5,5,5-trifluoropentylamino)-1H-pyridazin-6-one

4-(5,5,5-trifluoropentylamino)-1H-pyridazin-6-one (PubChem CID 114392392) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 4-(5,5,5-trifluoropentylamino)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(5,5,5-trifluoropentylamino)-1H-pyridazin-6-one
PubChem CID114392392
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name4-(5,5,5-trifluoropentylamino)-1H-pyridazin-6-one
SMILESO=c1cc(NCCCCC(F)(F)F)cn[nH]1
InChIInChI=1S/C9H12F3N3O/c10-9(11,12)3-1-2-4-13-7-5-8(16)15-14-6-7/h5-6H,1-4H2,(H2,13,15,16)
InChIKeyCTBLMSCLVBHPSL-UHFFFAOYSA-N
XLogP1.91
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-(5,5,5-trifluoropentylamino)-1H-pyridazin-6-one?
The IUPAC name of 4-(5,5,5-trifluoropentylamino)-1H-pyridazin-6-one (CID 114392392) is 4-(5,5,5-trifluoropentylamino)-1H-pyridazin-6-one.
What is the SMILES notation for 4-(5,5,5-trifluoropentylamino)-1H-pyridazin-6-one?
The canonical SMILES for 4-(5,5,5-trifluoropentylamino)-1H-pyridazin-6-one is O=c1cc(NCCCCC(F)(F)F)cn[nH]1.
What is the InChIKey of 4-(5,5,5-trifluoropentylamino)-1H-pyridazin-6-one?
The InChIKey is CTBLMSCLVBHPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c10-9(11,12)3-1-2-4-13-7-5-8(16)15-14-6-7/h5-6H,1-4H2,(H2,13,15,16).
What are the key properties of 4-(5,5,5-trifluoropentylamino)-1H-pyridazin-6-one?
4-(5,5,5-trifluoropentylamino)-1H-pyridazin-6-one has a molecular weight of 235.21 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5,5-trifluoropentylamino)-1H-pyridazin-6-one is sourced from PubChem (CID 114392392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).