1-chloro-2-[4-chloro-2-fluoro-5-[(4-fluorophenyl)methoxy]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

C33H27Cl4F3N4O4 — CID 158338898

IUPAC1-chloro-2-[4-chloro-2-fluoro-5-[(4-fluorophenyl)methoxy]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
SMILESO=c1c(-c2cc(O)c(Cl)cc2F)c(Cl)n2n1CCCC2.O=c1c(-c2cc(OCc3ccc(F)cc3)c(Cl)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C20H16Cl2F2N2O2.C13H11Cl2FN2O2/c21-15-10-16(24)14(9-17(15)28-11-12-3-5-13(23)6-4-12)18-19(22)25-7-1-2-8-26(25)20(18)27;14-8-6-9(16)7(5-10(8)19)11-12(15)17-3-1-2-4-18(17)13(11)20/h3-6,9-10H,1-2,7-8,11H2;5-6,19H,1-4H2
InChIKeyGQXOIMDANJHORX-UHFFFAOYSA-N
MW742.41 g/mol
LogP8.54
Rot. Bonds5

About 1-chloro-2-[4-chloro-2-fluoro-5-[(4-fluorophenyl)methoxy]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-[(4-fluorophenyl)methoxy]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 (PubChem CID 158338898) has the molecular formula C33H27Cl4F3N4O4 and a molecular weight of 742.41 g/mol. Its IUPAC name is 1-chloro-2-[4-chloro-2-fluoro-5-[(4-fluorophenyl)methoxy]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.

Molecular Properties

Compound Name1-chloro-2-[4-chloro-2-fluoro-5-[(4-fluorophenyl)methoxy]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
PubChem CID158338898
Molecular FormulaC33H27Cl4F3N4O4
Molecular Weight742.41 g/mol
Exact Mass740.07
IUPAC Name1-chloro-2-[4-chloro-2-fluoro-5-[(4-fluorophenyl)methoxy]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
SMILESO=c1c(-c2cc(O)c(Cl)cc2F)c(Cl)n2n1CCCC2.O=c1c(-c2cc(OCc3ccc(F)cc3)c(Cl)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C20H16Cl2F2N2O2.C13H11Cl2FN2O2/c21-15-10-16(24)14(9-17(15)28-11-12-3-5-13(23)6-4-12)18-19(22)25-7-1-2-8-26(25)20(18)27;14-8-6-9(16)7(5-10(8)19)11-12(15)17-3-1-2-4-18(17)13(11)20/h3-6,9-10H,1-2,7-8,11H2;5-6,19H,1-4H2
InChIKeyGQXOIMDANJHORX-UHFFFAOYSA-N
XLogP8.54
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.41
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-chloro-2-[4-chloro-2-fluoro-5-[(4-fluorophenyl)methoxy]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[4-chloro-2-fluoro-5-[(4-fluorophenyl)methoxy]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?
The IUPAC name of 1-chloro-2-[4-chloro-2-fluoro-5-[(4-fluorophenyl)methoxy]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 (CID 158338898) is 1-chloro-2-[4-chloro-2-fluoro-5-[(4-fluorophenyl)methoxy]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.
What is the SMILES notation for 1-chloro-2-[4-chloro-2-fluoro-5-[(4-fluorophenyl)methoxy]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?
The canonical SMILES for 1-chloro-2-[4-chloro-2-fluoro-5-[(4-fluorophenyl)methoxy]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 is O=c1c(-c2cc(O)c(Cl)cc2F)c(Cl)n2n1CCCC2.O=c1c(-c2cc(OCc3ccc(F)cc3)c(Cl)cc2F)c(Cl)n2n1CCCC2.
What is the InChIKey of 1-chloro-2-[4-chloro-2-fluoro-5-[(4-fluorophenyl)methoxy]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?
The InChIKey is GQXOIMDANJHORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F2N2O2.C13H11Cl2FN2O2/c21-15-10-16(24)14(9-17(15)28-11-12-3-5-13(23)6-4-12)18-19(22)25-7-1-2-8-26(25)20(18)27;14-8-6-9(16)7(5-10(8)19)11-12(15)17-3-1-2-4-18(17)13(11)20/h3-6,9-10H,1-2,7-8,11H2;5-6,19H,1-4H2.
What are the key properties of 1-chloro-2-[4-chloro-2-fluoro-5-[(4-fluorophenyl)methoxy]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-[(4-fluorophenyl)methoxy]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 has a molecular weight of 742.41 g/mol, XLogP of 8.54, 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-[(4-fluorophenyl)methoxy]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 is sourced from PubChem (CID 158338898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).