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

C23H19Cl2FN2O3 — CID 90434557

IUPAC2-[5-(2-but-2-ynoxyphenoxy)-4-chloro-2-fluorophenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESCC#CCOc1ccccc1Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C23H19Cl2FN2O3/c1-2-3-12-30-18-8-4-5-9-19(18)31-20-13-15(17(26)14-16(20)24)21-22(25)27-10-6-7-11-28(27)23(21)29/h4-5,8-9,13-14H,6-7,10-12H2,1H3
InChIKeyIDGGRYGOFSWSCE-UHFFFAOYSA-N
MW461.32 g/mol
LogP5.75
Rot. Bonds5

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

2-[5-(2-but-2-ynoxyphenoxy)-4-chloro-2-fluorophenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 90434557) has the molecular formula C23H19Cl2FN2O3 and a molecular weight of 461.32 g/mol. Its IUPAC name is 2-[5-(2-but-2-ynoxyphenoxy)-4-chloro-2-fluorophenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

Compound Name2-[5-(2-but-2-ynoxyphenoxy)-4-chloro-2-fluorophenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID90434557
Molecular FormulaC23H19Cl2FN2O3
Molecular Weight461.32 g/mol
Exact Mass460.08
IUPAC Name2-[5-(2-but-2-ynoxyphenoxy)-4-chloro-2-fluorophenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESCC#CCOc1ccccc1Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C23H19Cl2FN2O3/c1-2-3-12-30-18-8-4-5-9-19(18)31-20-13-15(17(26)14-16(20)24)21-22(25)27-10-6-7-11-28(27)23(21)29/h4-5,8-9,13-14H,6-7,10-12H2,1H3
InChIKeyIDGGRYGOFSWSCE-UHFFFAOYSA-N
XLogP5.75
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.32
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-but-2-ynoxyphenoxy)-4-chloro-2-fluorophenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The IUPAC name of 2-[5-(2-but-2-ynoxyphenoxy)-4-chloro-2-fluorophenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 90434557) is 2-[5-(2-but-2-ynoxyphenoxy)-4-chloro-2-fluorophenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.
What is the SMILES notation for 2-[5-(2-but-2-ynoxyphenoxy)-4-chloro-2-fluorophenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The canonical SMILES for 2-[5-(2-but-2-ynoxyphenoxy)-4-chloro-2-fluorophenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is CC#CCOc1ccccc1Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.
What is the InChIKey of 2-[5-(2-but-2-ynoxyphenoxy)-4-chloro-2-fluorophenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is IDGGRYGOFSWSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2FN2O3/c1-2-3-12-30-18-8-4-5-9-19(18)31-20-13-15(17(26)14-16(20)24)21-22(25)27-10-6-7-11-28(27)23(21)29/h4-5,8-9,13-14H,6-7,10-12H2,1H3.
What are the key properties of 2-[5-(2-but-2-ynoxyphenoxy)-4-chloro-2-fluorophenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
2-[5-(2-but-2-ynoxyphenoxy)-4-chloro-2-fluorophenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 461.32 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-but-2-ynoxyphenoxy)-4-chloro-2-fluorophenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 90434557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).