1-chloro-2-[4-chloro-2-fluoro-5-(3-phenylprop-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

C22H19Cl2FN2O2 — CID 118658767

IUPAC1-chloro-2-[4-chloro-2-fluoro-5-(3-phenylprop-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESO=c1c(-c2cc(OCC=Cc3ccccc3)c(Cl)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C22H19Cl2FN2O2/c23-17-14-18(25)16(20-21(24)26-10-4-5-11-27(26)22(20)28)13-19(17)29-12-6-9-15-7-2-1-3-8-15/h1-3,6-9,13-14H,4-5,10-12H2
InChIKeyWERCLBRAUZDRJW-UHFFFAOYSA-N
MW433.31 g/mol
LogP5.65
Rot. Bonds5

About 1-chloro-2-[4-chloro-2-fluoro-5-(3-phenylprop-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

1-chloro-2-[4-chloro-2-fluoro-5-(3-phenylprop-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 118658767) has the molecular formula C22H19Cl2FN2O2 and a molecular weight of 433.31 g/mol. Its IUPAC name is 1-chloro-2-[4-chloro-2-fluoro-5-(3-phenylprop-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

Compound Name1-chloro-2-[4-chloro-2-fluoro-5-(3-phenylprop-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID118658767
Molecular FormulaC22H19Cl2FN2O2
Molecular Weight433.31 g/mol
Exact Mass432.08
IUPAC Name1-chloro-2-[4-chloro-2-fluoro-5-(3-phenylprop-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESO=c1c(-c2cc(OCC=Cc3ccccc3)c(Cl)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C22H19Cl2FN2O2/c23-17-14-18(25)16(20-21(24)26-10-4-5-11-27(26)22(20)28)13-19(17)29-12-6-9-15-7-2-1-3-8-15/h1-3,6-9,13-14H,4-5,10-12H2
InChIKeyWERCLBRAUZDRJW-UHFFFAOYSA-N
XLogP5.65
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.31
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[4-chloro-2-fluoro-5-(3-phenylprop-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The IUPAC name of 1-chloro-2-[4-chloro-2-fluoro-5-(3-phenylprop-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 118658767) is 1-chloro-2-[4-chloro-2-fluoro-5-(3-phenylprop-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.
What is the SMILES notation for 1-chloro-2-[4-chloro-2-fluoro-5-(3-phenylprop-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The canonical SMILES for 1-chloro-2-[4-chloro-2-fluoro-5-(3-phenylprop-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is O=c1c(-c2cc(OCC=Cc3ccccc3)c(Cl)cc2F)c(Cl)n2n1CCCC2.
What is the InChIKey of 1-chloro-2-[4-chloro-2-fluoro-5-(3-phenylprop-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is WERCLBRAUZDRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN2O2/c23-17-14-18(25)16(20-21(24)26-10-4-5-11-27(26)22(20)28)13-19(17)29-12-6-9-15-7-2-1-3-8-15/h1-3,6-9,13-14H,4-5,10-12H2.
What are the key properties of 1-chloro-2-[4-chloro-2-fluoro-5-(3-phenylprop-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
1-chloro-2-[4-chloro-2-fluoro-5-(3-phenylprop-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 433.31 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[4-chloro-2-fluoro-5-(3-phenylprop-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 118658767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).