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

C31H30Cl4F2N4O4 — CID 157287252

IUPAC1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[4-chloro-2-fluoro-5-(3-methylbut-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESCC(C)=CCOc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.O=c1c(-c2cc(O)c(Cl)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C18H19Cl2FN2O2.C13H11Cl2FN2O2/c1-11(2)5-8-25-15-9-12(14(21)10-13(15)19)16-17(20)22-6-3-4-7-23(22)18(16)24;14-8-6-9(16)7(5-10(8)19)11-12(15)17-3-1-2-4-18(17)13(11)20/h5,9-10H,3-4,6-8H2,1-2H3;5-6,19H,1-4H2
InChIKeyBAJLXXNGJGPRGA-UHFFFAOYSA-N
MW702.41 g/mol
LogP8.16
Rot. Bonds5

About 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-2-fluoro-5-(3-methylbut-2-enoxy)phenyl]-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-2-fluoro-5-(3-methylbut-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 157287252) has the molecular formula C31H30Cl4F2N4O4 and a molecular weight of 702.41 g/mol. Its IUPAC name is 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-2-fluoro-5-(3-methylbut-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-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[4-chloro-2-fluoro-5-(3-methylbut-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID157287252
Molecular FormulaC31H30Cl4F2N4O4
Molecular Weight702.41 g/mol
Exact Mass700.10
IUPAC Name1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[4-chloro-2-fluoro-5-(3-methylbut-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESCC(C)=CCOc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.O=c1c(-c2cc(O)c(Cl)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C18H19Cl2FN2O2.C13H11Cl2FN2O2/c1-11(2)5-8-25-15-9-12(14(21)10-13(15)19)16-17(20)22-6-3-4-7-23(22)18(16)24;14-8-6-9(16)7(5-10(8)19)11-12(15)17-3-1-2-4-18(17)13(11)20/h5,9-10H,3-4,6-8H2,1-2H3;5-6,19H,1-4H2
InChIKeyBAJLXXNGJGPRGA-UHFFFAOYSA-N
XLogP8.16
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.41
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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-2-fluoro-5-(3-methylbut-2-enoxy)phenyl]-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-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[4-chloro-2-fluoro-5-(3-methylbut-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-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[4-chloro-2-fluoro-5-(3-methylbut-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 157287252) is 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-2-fluoro-5-(3-methylbut-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-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[4-chloro-2-fluoro-5-(3-methylbut-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-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[4-chloro-2-fluoro-5-(3-methylbut-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is CC(C)=CCOc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.O=c1c(-c2cc(O)c(Cl)cc2F)c(Cl)n2n1CCCC2.
What is the InChIKey of 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-2-fluoro-5-(3-methylbut-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is BAJLXXNGJGPRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2FN2O2.C13H11Cl2FN2O2/c1-11(2)5-8-25-15-9-12(14(21)10-13(15)19)16-17(20)22-6-3-4-7-23(22)18(16)24;14-8-6-9(16)7(5-10(8)19)11-12(15)17-3-1-2-4-18(17)13(11)20/h5,9-10H,3-4,6-8H2,1-2H3;5-6,19H,1-4H2.
What are the key properties of 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-2-fluoro-5-(3-methylbut-2-enoxy)phenyl]-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-2-fluoro-5-(3-methylbut-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 702.41 g/mol, XLogP of 8.16, 5 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-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[4-chloro-2-fluoro-5-(3-methylbut-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 157287252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).