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-(oxiran-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

C29H26Cl4F2N4O5 — CID 158201111

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-(oxiran-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESO=c1c(-c2cc(O)c(Cl)cc2F)c(Cl)n2n1CCCC2.O=c1c(-c2cc(OCC3CO3)c(Cl)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C16H15Cl2FN2O3.C13H11Cl2FN2O2/c17-11-6-12(19)10(5-13(11)24-8-9-7-23-9)14-15(18)20-3-1-2-4-21(20)16(14)22;14-8-6-9(16)7(5-10(8)19)11-12(15)17-3-1-2-4-18(17)13(11)20/h5-6,9H,1-4,7-8H2;5-6,19H,1-4H2
InChIKeyGAYGHYCTEDGRNZ-UHFFFAOYSA-N
MW690.36 g/mol
LogP6.60
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-(oxiran-2-ylmethoxy)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-(oxiran-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 158201111) has the molecular formula C29H26Cl4F2N4O5 and a molecular weight of 690.36 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-(oxiran-2-ylmethoxy)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-(oxiran-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID158201111
Molecular FormulaC29H26Cl4F2N4O5
Molecular Weight690.36 g/mol
Exact Mass688.06
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-(oxiran-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESO=c1c(-c2cc(O)c(Cl)cc2F)c(Cl)n2n1CCCC2.O=c1c(-c2cc(OCC3CO3)c(Cl)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C16H15Cl2FN2O3.C13H11Cl2FN2O2/c17-11-6-12(19)10(5-13(11)24-8-9-7-23-9)14-15(18)20-3-1-2-4-21(20)16(14)22;14-8-6-9(16)7(5-10(8)19)11-12(15)17-3-1-2-4-18(17)13(11)20/h5-6,9H,1-4,7-8H2;5-6,19H,1-4H2
InChIKeyGAYGHYCTEDGRNZ-UHFFFAOYSA-N
XLogP6.60
TPSA95.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.36
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', '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-(oxiran-2-ylmethoxy)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-(oxiran-2-ylmethoxy)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-(oxiran-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 158201111) 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-(oxiran-2-ylmethoxy)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-(oxiran-2-ylmethoxy)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-(oxiran-2-ylmethoxy)phenyl]-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(OCC3CO3)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-(oxiran-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is GAYGHYCTEDGRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2FN2O3.C13H11Cl2FN2O2/c17-11-6-12(19)10(5-13(11)24-8-9-7-23-9)14-15(18)20-3-1-2-4-21(20)16(14)22;14-8-6-9(16)7(5-10(8)19)11-12(15)17-3-1-2-4-18(17)13(11)20/h5-6,9H,1-4,7-8H2;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-(oxiran-2-ylmethoxy)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-(oxiran-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 690.36 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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-(oxiran-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 158201111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).