trifluoro-[[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide

C10H14BF3N3O2- — CID 114398781

IUPACtrifluoro-[[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide
SMILESCOC1CCN(c2cnn(C[B-](F)(F)F)c(=O)c2)C1
InChIInChI=1S/C10H14BF3N3O2/c1-19-9-2-3-16(6-9)8-4-10(18)17(15-5-8)7-11(12,13)14/h4-5,9H,2-3,6-7H2,1H3/q-1
InChIKeyHBNYZJJPUXZLQE-UHFFFAOYSA-N
MW276.05 g/mol
LogP0.86
Rot. Bonds4

About trifluoro-[[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide

trifluoro-[[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide (PubChem CID 114398781) has the molecular formula C10H14BF3N3O2- and a molecular weight of 276.05 g/mol. Its IUPAC name is trifluoro-[[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide
PubChem CID114398781
Molecular FormulaC10H14BF3N3O2-
Molecular Weight276.05 g/mol
Exact Mass276.11
IUPAC Nametrifluoro-[[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide
SMILESCOC1CCN(c2cnn(C[B-](F)(F)F)c(=O)c2)C1
InChIInChI=1S/C10H14BF3N3O2/c1-19-9-2-3-16(6-9)8-4-10(18)17(15-5-8)7-11(12,13)14/h4-5,9H,2-3,6-7H2,1H3/q-1
InChIKeyHBNYZJJPUXZLQE-UHFFFAOYSA-N
XLogP0.86
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.05
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trifluoro-[[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide?
The IUPAC name of trifluoro-[[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide (CID 114398781) is trifluoro-[[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide.
What is the SMILES notation for trifluoro-[[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide?
The canonical SMILES for trifluoro-[[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide is COC1CCN(c2cnn(C[B-](F)(F)F)c(=O)c2)C1.
What is the InChIKey of trifluoro-[[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide?
The InChIKey is HBNYZJJPUXZLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BF3N3O2/c1-19-9-2-3-16(6-9)8-4-10(18)17(15-5-8)7-11(12,13)14/h4-5,9H,2-3,6-7H2,1H3/q-1.
What are the key properties of trifluoro-[[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide?
trifluoro-[[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide has a molecular weight of 276.05 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide is sourced from PubChem (CID 114398781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).