2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propanal

C8H8F3N3O2 — CID 175401693

IUPAC2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propanal
SMILESCC(C=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C8H8F3N3O2/c1-4(3-15)13-5-2-12-14-7(16)6(5)8(9,10)11/h2-4H,1H3,(H2,13,14,16)
InChIKeyTUTOGYMKPGTZLH-UHFFFAOYSA-N
MW235.16 g/mol
LogP0.79
Rot. Bonds3

About 2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propanal

2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propanal (PubChem CID 175401693) has the molecular formula C8H8F3N3O2 and a molecular weight of 235.16 g/mol. Its IUPAC name is 2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propanal.

Molecular Properties

Compound Name2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propanal
PubChem CID175401693
Molecular FormulaC8H8F3N3O2
Molecular Weight235.16 g/mol
Exact Mass235.06
IUPAC Name2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propanal
SMILESCC(C=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C8H8F3N3O2/c1-4(3-15)13-5-2-12-14-7(16)6(5)8(9,10)11/h2-4H,1H3,(H2,13,14,16)
InChIKeyTUTOGYMKPGTZLH-UHFFFAOYSA-N
XLogP0.79
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propanal?
The IUPAC name of 2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propanal (CID 175401693) is 2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propanal.
What is the SMILES notation for 2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propanal?
The canonical SMILES for 2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propanal is CC(C=O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propanal?
The InChIKey is TUTOGYMKPGTZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O2/c1-4(3-15)13-5-2-12-14-7(16)6(5)8(9,10)11/h2-4H,1H3,(H2,13,14,16).
What are the key properties of 2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propanal?
2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propanal has a molecular weight of 235.16 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propanal is sourced from PubChem (CID 175401693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).