3-but-2-ynyl-5-methyl-2-piperazin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one

C15H19F3N6O — CID 58636627

IUPAC3-but-2-ynyl-5-methyl-2-piperazin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one
SMILESCC#CCn1c(N2CCNCC2)nc2c1C(=O)N(C)NC2C(F)(F)F
InChIInChI=1S/C15H19F3N6O/c1-3-4-7-24-11-10(20-14(24)23-8-5-19-6-9-23)12(15(16,17)18)21-22(2)13(11)25/h12,19,21H,5-9H2,1-2H3
InChIKeyGPBPZYGDTBASIV-UHFFFAOYSA-N
MW356.35 g/mol
LogP0.51
Rot. Bonds2

About 3-but-2-ynyl-5-methyl-2-piperazin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one

3-but-2-ynyl-5-methyl-2-piperazin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one (PubChem CID 58636627) has the molecular formula C15H19F3N6O and a molecular weight of 356.35 g/mol. Its IUPAC name is 3-but-2-ynyl-5-methyl-2-piperazin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name3-but-2-ynyl-5-methyl-2-piperazin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one
PubChem CID58636627
Molecular FormulaC15H19F3N6O
Molecular Weight356.35 g/mol
Exact Mass356.16
IUPAC Name3-but-2-ynyl-5-methyl-2-piperazin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one
SMILESCC#CCn1c(N2CCNCC2)nc2c1C(=O)N(C)NC2C(F)(F)F
InChIInChI=1S/C15H19F3N6O/c1-3-4-7-24-11-10(20-14(24)23-8-5-19-6-9-23)12(15(16,17)18)21-22(2)13(11)25/h12,19,21H,5-9H2,1-2H3
InChIKeyGPBPZYGDTBASIV-UHFFFAOYSA-N
XLogP0.51
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-5-methyl-2-piperazin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one?
The IUPAC name of 3-but-2-ynyl-5-methyl-2-piperazin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one (CID 58636627) is 3-but-2-ynyl-5-methyl-2-piperazin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 3-but-2-ynyl-5-methyl-2-piperazin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one?
The canonical SMILES for 3-but-2-ynyl-5-methyl-2-piperazin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one is CC#CCn1c(N2CCNCC2)nc2c1C(=O)N(C)NC2C(F)(F)F.
What is the InChIKey of 3-but-2-ynyl-5-methyl-2-piperazin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one?
The InChIKey is GPBPZYGDTBASIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N6O/c1-3-4-7-24-11-10(20-14(24)23-8-5-19-6-9-23)12(15(16,17)18)21-22(2)13(11)25/h12,19,21H,5-9H2,1-2H3.
What are the key properties of 3-but-2-ynyl-5-methyl-2-piperazin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one?
3-but-2-ynyl-5-methyl-2-piperazin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one has a molecular weight of 356.35 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynyl-5-methyl-2-piperazin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 58636627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).