1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

C20H16Cl2F2N2O3 — CID 90434417

IUPAC1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESCOc1cc(F)ccc1Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C20H16Cl2F2N2O3/c1-28-17-8-11(23)4-5-15(17)29-16-9-12(14(24)10-13(16)21)18-19(22)25-6-2-3-7-26(25)20(18)27/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyKTIIVTDYCNHHPC-UHFFFAOYSA-N
MW441.26 g/mol
LogP5.50
Rot. Bonds4

About 1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 90434417) has the molecular formula C20H16Cl2F2N2O3 and a molecular weight of 441.26 g/mol. Its IUPAC name is 1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

Compound Name1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID90434417
Molecular FormulaC20H16Cl2F2N2O3
Molecular Weight441.26 g/mol
Exact Mass440.05
IUPAC Name1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESCOc1cc(F)ccc1Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C20H16Cl2F2N2O3/c1-28-17-8-11(23)4-5-15(17)29-16-9-12(14(24)10-13(16)21)18-19(22)25-6-2-3-7-26(25)20(18)27/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyKTIIVTDYCNHHPC-UHFFFAOYSA-N
XLogP5.50
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.26
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The IUPAC name of 1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 90434417) is 1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)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-(4-fluoro-2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The canonical SMILES for 1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is COc1cc(F)ccc1Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.
What is the InChIKey of 1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is KTIIVTDYCNHHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F2N2O3/c1-28-17-8-11(23)4-5-15(17)29-16-9-12(14(24)10-13(16)21)18-19(22)25-6-2-3-7-26(25)20(18)27/h4-5,8-10H,2-3,6-7H2,1H3.
What are the key properties of 1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 441.26 g/mol, XLogP of 5.50, 4 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-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 90434417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).