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

C9H10F3N3O2 — CID 171058196

IUPAC(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butanal
SMILESCC[C@@H](C=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C9H10F3N3O2/c1-2-5(4-16)14-6-3-13-15-8(17)7(6)9(10,11)12/h3-5H,2H2,1H3,(H2,14,15,17)/t5-/m0/s1
InChIKeyGBHWLVCNPGNCAL-YFKPBYRVSA-N
MW249.19 g/mol
LogP1.18
Rot. Bonds4

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

(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butanal (PubChem CID 171058196) has the molecular formula C9H10F3N3O2 and a molecular weight of 249.19 g/mol. Its IUPAC name is (2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butanal.

Molecular Properties

Compound Name(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butanal
PubChem CID171058196
Molecular FormulaC9H10F3N3O2
Molecular Weight249.19 g/mol
Exact Mass249.07
IUPAC Name(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butanal
SMILESCC[C@@H](C=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C9H10F3N3O2/c1-2-5(4-16)14-6-3-13-15-8(17)7(6)9(10,11)12/h3-5H,2H2,1H3,(H2,14,15,17)/t5-/m0/s1
InChIKeyGBHWLVCNPGNCAL-YFKPBYRVSA-N
XLogP1.18
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.18
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 (2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butanal?
The IUPAC name of (2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butanal (CID 171058196) is (2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butanal.
What is the SMILES notation for (2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butanal?
The canonical SMILES for (2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butanal is CC[C@@H](C=O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of (2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butanal?
The InChIKey is GBHWLVCNPGNCAL-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H10F3N3O2/c1-2-5(4-16)14-6-3-13-15-8(17)7(6)9(10,11)12/h3-5H,2H2,1H3,(H2,14,15,17)/t5-/m0/s1.
What are the key properties of (2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butanal?
(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butanal has a molecular weight of 249.19 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butanal is sourced from PubChem (CID 171058196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).