2-(5-but-3-yn-2-yloxy-2,4-difluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

C17H15ClF2N2O2 — CID 90434569

IUPAC2-(5-but-3-yn-2-yloxy-2,4-difluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESC#CC(C)Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1F
InChIInChI=1S/C17H15ClF2N2O2/c1-3-10(2)24-14-8-11(12(19)9-13(14)20)15-16(18)21-6-4-5-7-22(21)17(15)23/h1,8-10H,4-7H2,2H3
InChIKeyILKQIEMEAMXMGI-UHFFFAOYSA-N
MW352.77 g/mol
LogP3.44
Rot. Bonds3

About 2-(5-but-3-yn-2-yloxy-2,4-difluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

2-(5-but-3-yn-2-yloxy-2,4-difluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 90434569) has the molecular formula C17H15ClF2N2O2 and a molecular weight of 352.77 g/mol. Its IUPAC name is 2-(5-but-3-yn-2-yloxy-2,4-difluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

Compound Name2-(5-but-3-yn-2-yloxy-2,4-difluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID90434569
Molecular FormulaC17H15ClF2N2O2
Molecular Weight352.77 g/mol
Exact Mass352.08
IUPAC Name2-(5-but-3-yn-2-yloxy-2,4-difluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESC#CC(C)Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1F
InChIInChI=1S/C17H15ClF2N2O2/c1-3-10(2)24-14-8-11(12(19)9-13(14)20)15-16(18)21-6-4-5-7-22(21)17(15)23/h1,8-10H,4-7H2,2H3
InChIKeyILKQIEMEAMXMGI-UHFFFAOYSA-N
XLogP3.44
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(5-but-3-yn-2-yloxy-2,4-difluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The IUPAC name of 2-(5-but-3-yn-2-yloxy-2,4-difluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 90434569) is 2-(5-but-3-yn-2-yloxy-2,4-difluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.
What is the SMILES notation for 2-(5-but-3-yn-2-yloxy-2,4-difluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The canonical SMILES for 2-(5-but-3-yn-2-yloxy-2,4-difluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is C#CC(C)Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1F.
What is the InChIKey of 2-(5-but-3-yn-2-yloxy-2,4-difluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is ILKQIEMEAMXMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2N2O2/c1-3-10(2)24-14-8-11(12(19)9-13(14)20)15-16(18)21-6-4-5-7-22(21)17(15)23/h1,8-10H,4-7H2,2H3.
What are the key properties of 2-(5-but-3-yn-2-yloxy-2,4-difluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
2-(5-but-3-yn-2-yloxy-2,4-difluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 352.77 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-but-3-yn-2-yloxy-2,4-difluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 90434569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).