1-chloro-2-[4-chloro-5-(2-chloro-6-fluoro-4-methylphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

C33H26Cl5F3N4O4 — CID 158455632

IUPAC1-chloro-2-[4-chloro-5-(2-chloro-6-fluoro-4-methylphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESCc1cc(F)c(Oc2cc(-c3c(Cl)n4n(c3=O)CCCC4)c(F)cc2Cl)c(Cl)c1.O=c1c(-c2cc(O)c(Cl)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C20H15Cl3F2N2O2.C13H11Cl2FN2O2/c1-10-6-13(22)18(15(25)7-10)29-16-8-11(14(24)9-12(16)21)17-19(23)26-4-2-3-5-27(26)20(17)28;14-8-6-9(16)7(5-10(8)19)11-12(15)17-3-1-2-4-18(17)13(11)20/h6-9H,2-5H2,1H3;5-6,19H,1-4H2
InChIKeyHENNHKZOUHIUJZ-UHFFFAOYSA-N
MW776.85 g/mol
LogP9.71
Rot. Bonds4

About 1-chloro-2-[4-chloro-5-(2-chloro-6-fluoro-4-methylphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

1-chloro-2-[4-chloro-5-(2-chloro-6-fluoro-4-methylphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 158455632) has the molecular formula C33H26Cl5F3N4O4 and a molecular weight of 776.85 g/mol. Its IUPAC name is 1-chloro-2-[4-chloro-5-(2-chloro-6-fluoro-4-methylphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

Compound Name1-chloro-2-[4-chloro-5-(2-chloro-6-fluoro-4-methylphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID158455632
Molecular FormulaC33H26Cl5F3N4O4
Molecular Weight776.85 g/mol
Exact Mass774.03
IUPAC Name1-chloro-2-[4-chloro-5-(2-chloro-6-fluoro-4-methylphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESCc1cc(F)c(Oc2cc(-c3c(Cl)n4n(c3=O)CCCC4)c(F)cc2Cl)c(Cl)c1.O=c1c(-c2cc(O)c(Cl)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C20H15Cl3F2N2O2.C13H11Cl2FN2O2/c1-10-6-13(22)18(15(25)7-10)29-16-8-11(14(24)9-12(16)21)17-19(23)26-4-2-3-5-27(26)20(17)28;14-8-6-9(16)7(5-10(8)19)11-12(15)17-3-1-2-4-18(17)13(11)20/h6-9H,2-5H2,1H3;5-6,19H,1-4H2
InChIKeyHENNHKZOUHIUJZ-UHFFFAOYSA-N
XLogP9.71
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.85
LogP ≤ 59.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-chloro-2-[4-chloro-5-(2-chloro-6-fluoro-4-methylphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[4-chloro-5-(2-chloro-6-fluoro-4-methylphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The IUPAC name of 1-chloro-2-[4-chloro-5-(2-chloro-6-fluoro-4-methylphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 158455632) is 1-chloro-2-[4-chloro-5-(2-chloro-6-fluoro-4-methylphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.
What is the SMILES notation for 1-chloro-2-[4-chloro-5-(2-chloro-6-fluoro-4-methylphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The canonical SMILES for 1-chloro-2-[4-chloro-5-(2-chloro-6-fluoro-4-methylphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is Cc1cc(F)c(Oc2cc(-c3c(Cl)n4n(c3=O)CCCC4)c(F)cc2Cl)c(Cl)c1.O=c1c(-c2cc(O)c(Cl)cc2F)c(Cl)n2n1CCCC2.
What is the InChIKey of 1-chloro-2-[4-chloro-5-(2-chloro-6-fluoro-4-methylphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is HENNHKZOUHIUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3F2N2O2.C13H11Cl2FN2O2/c1-10-6-13(22)18(15(25)7-10)29-16-8-11(14(24)9-12(16)21)17-19(23)26-4-2-3-5-27(26)20(17)28;14-8-6-9(16)7(5-10(8)19)11-12(15)17-3-1-2-4-18(17)13(11)20/h6-9H,2-5H2,1H3;5-6,19H,1-4H2.
What are the key properties of 1-chloro-2-[4-chloro-5-(2-chloro-6-fluoro-4-methylphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
1-chloro-2-[4-chloro-5-(2-chloro-6-fluoro-4-methylphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 776.85 g/mol, XLogP of 9.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[4-chloro-5-(2-chloro-6-fluoro-4-methylphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 158455632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).