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

C15H15Cl3FN3O3S — CID 90434778

IUPAC2-chloro-N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]ethanesulfonamide
SMILESO=c1c(-c2cc(NS(=O)(=O)CCCl)c(Cl)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C15H15Cl3FN3O3S/c16-3-6-26(24,25)20-12-7-9(11(19)8-10(12)17)13-14(18)21-4-1-2-5-22(21)15(13)23/h7-8,20H,1-6H2
InChIKeyYDAHEMIXHUUWDJ-UHFFFAOYSA-N
MW442.73 g/mol
LogP3.54
Rot. Bonds5

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

2-chloro-N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]ethanesulfonamide (PubChem CID 90434778) has the molecular formula C15H15Cl3FN3O3S and a molecular weight of 442.73 g/mol. Its IUPAC name is 2-chloro-N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]ethanesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]ethanesulfonamide
PubChem CID90434778
Molecular FormulaC15H15Cl3FN3O3S
Molecular Weight442.73 g/mol
Exact Mass440.99
IUPAC Name2-chloro-N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]ethanesulfonamide
SMILESO=c1c(-c2cc(NS(=O)(=O)CCCl)c(Cl)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C15H15Cl3FN3O3S/c16-3-6-26(24,25)20-12-7-9(11(19)8-10(12)17)13-14(18)21-4-1-2-5-22(21)15(13)23/h7-8,20H,1-6H2
InChIKeyYDAHEMIXHUUWDJ-UHFFFAOYSA-N
XLogP3.54
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.73
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]ethanesulfonamide?
The IUPAC name of 2-chloro-N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]ethanesulfonamide (CID 90434778) is 2-chloro-N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]ethanesulfonamide.
What is the SMILES notation for 2-chloro-N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]ethanesulfonamide?
The canonical SMILES for 2-chloro-N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]ethanesulfonamide is O=c1c(-c2cc(NS(=O)(=O)CCCl)c(Cl)cc2F)c(Cl)n2n1CCCC2.
What is the InChIKey of 2-chloro-N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]ethanesulfonamide?
The InChIKey is YDAHEMIXHUUWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl3FN3O3S/c16-3-6-26(24,25)20-12-7-9(11(19)8-10(12)17)13-14(18)21-4-1-2-5-22(21)15(13)23/h7-8,20H,1-6H2.
What are the key properties of 2-chloro-N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]ethanesulfonamide?
2-chloro-N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]ethanesulfonamide has a molecular weight of 442.73 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]ethanesulfonamide is sourced from PubChem (CID 90434778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).