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

C22H18Cl3FN2O3 — CID 90434426

IUPAC1-chloro-2-[4-chloro-5-(4-chloro-2-prop-2-enoxyphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESC=CCOc1cc(Cl)ccc1Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C22H18Cl3FN2O3/c1-2-9-30-19-10-13(23)5-6-17(19)31-18-11-14(16(26)12-15(18)24)20-21(25)27-7-3-4-8-28(27)22(20)29/h2,5-6,10-12H,1,3-4,7-9H2
InChIKeyIAOPFXKPUIHWBQ-UHFFFAOYSA-N
MW483.75 g/mol
LogP6.57
Rot. Bonds6

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

1-chloro-2-[4-chloro-5-(4-chloro-2-prop-2-enoxyphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 90434426) has the molecular formula C22H18Cl3FN2O3 and a molecular weight of 483.75 g/mol. Its IUPAC name is 1-chloro-2-[4-chloro-5-(4-chloro-2-prop-2-enoxyphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

Compound Name1-chloro-2-[4-chloro-5-(4-chloro-2-prop-2-enoxyphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID90434426
Molecular FormulaC22H18Cl3FN2O3
Molecular Weight483.75 g/mol
Exact Mass482.04
IUPAC Name1-chloro-2-[4-chloro-5-(4-chloro-2-prop-2-enoxyphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESC=CCOc1cc(Cl)ccc1Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C22H18Cl3FN2O3/c1-2-9-30-19-10-13(23)5-6-17(19)31-18-11-14(16(26)12-15(18)24)20-21(25)27-7-3-4-8-28(27)22(20)29/h2,5-6,10-12H,1,3-4,7-9H2
InChIKeyIAOPFXKPUIHWBQ-UHFFFAOYSA-N
XLogP6.57
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.75
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[4-chloro-5-(4-chloro-2-prop-2-enoxyphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The IUPAC name of 1-chloro-2-[4-chloro-5-(4-chloro-2-prop-2-enoxyphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 90434426) is 1-chloro-2-[4-chloro-5-(4-chloro-2-prop-2-enoxyphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.
What is the SMILES notation for 1-chloro-2-[4-chloro-5-(4-chloro-2-prop-2-enoxyphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The canonical SMILES for 1-chloro-2-[4-chloro-5-(4-chloro-2-prop-2-enoxyphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is C=CCOc1cc(Cl)ccc1Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.
What is the InChIKey of 1-chloro-2-[4-chloro-5-(4-chloro-2-prop-2-enoxyphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is IAOPFXKPUIHWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3FN2O3/c1-2-9-30-19-10-13(23)5-6-17(19)31-18-11-14(16(26)12-15(18)24)20-21(25)27-7-3-4-8-28(27)22(20)29/h2,5-6,10-12H,1,3-4,7-9H2.
What are the key properties of 1-chloro-2-[4-chloro-5-(4-chloro-2-prop-2-enoxyphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
1-chloro-2-[4-chloro-5-(4-chloro-2-prop-2-enoxyphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 483.75 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[4-chloro-5-(4-chloro-2-prop-2-enoxyphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 90434426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).