2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]acetonitrile

C15H12Cl2FN3O2 — CID 90434430

IUPAC2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]acetonitrile
SMILESN#CCOc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C15H12Cl2FN3O2/c16-10-8-11(18)9(7-12(10)23-6-3-19)13-14(17)20-4-1-2-5-21(20)15(13)22/h7-8H,1-2,4-6H2
InChIKeyYMGZWBHVFMCLQL-UHFFFAOYSA-N
MW356.18 g/mol
LogP3.46
Rot. Bonds3

About 2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]acetonitrile

2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]acetonitrile (PubChem CID 90434430) has the molecular formula C15H12Cl2FN3O2 and a molecular weight of 356.18 g/mol. Its IUPAC name is 2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]acetonitrile
PubChem CID90434430
Molecular FormulaC15H12Cl2FN3O2
Molecular Weight356.18 g/mol
Exact Mass355.03
IUPAC Name2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]acetonitrile
SMILESN#CCOc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C15H12Cl2FN3O2/c16-10-8-11(18)9(7-12(10)23-6-3-19)13-14(17)20-4-1-2-5-21(20)15(13)22/h7-8H,1-2,4-6H2
InChIKeyYMGZWBHVFMCLQL-UHFFFAOYSA-N
XLogP3.46
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]acetonitrile?
The IUPAC name of 2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]acetonitrile (CID 90434430) is 2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]acetonitrile.
What is the SMILES notation for 2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]acetonitrile?
The canonical SMILES for 2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]acetonitrile is N#CCOc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.
What is the InChIKey of 2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]acetonitrile?
The InChIKey is YMGZWBHVFMCLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2FN3O2/c16-10-8-11(18)9(7-12(10)23-6-3-19)13-14(17)20-4-1-2-5-21(20)15(13)22/h7-8H,1-2,4-6H2.
What are the key properties of 2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]acetonitrile?
2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]acetonitrile has a molecular weight of 356.18 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]acetonitrile is sourced from PubChem (CID 90434430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).