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

C19H14Cl2F2N2O3 — CID 90434511

IUPAC1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-hydroxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESO=c1c(-c2cc(Oc3ccc(F)cc3O)c(Cl)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C19H14Cl2F2N2O3/c20-12-9-13(23)11(8-16(12)28-15-4-3-10(22)7-14(15)26)17-18(21)24-5-1-2-6-25(24)19(17)27/h3-4,7-9,26H,1-2,5-6H2
InChIKeyKMNLVCMCBREACZ-UHFFFAOYSA-N
MW427.23 g/mol
LogP5.19
Rot. Bonds3

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

1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-hydroxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 90434511) has the molecular formula C19H14Cl2F2N2O3 and a molecular weight of 427.23 g/mol. Its IUPAC name is 1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-hydroxyphenoxy)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-hydroxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID90434511
Molecular FormulaC19H14Cl2F2N2O3
Molecular Weight427.23 g/mol
Exact Mass426.03
IUPAC Name1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-hydroxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESO=c1c(-c2cc(Oc3ccc(F)cc3O)c(Cl)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C19H14Cl2F2N2O3/c20-12-9-13(23)11(8-16(12)28-15-4-3-10(22)7-14(15)26)17-18(21)24-5-1-2-6-25(24)19(17)27/h3-4,7-9,26H,1-2,5-6H2
InChIKeyKMNLVCMCBREACZ-UHFFFAOYSA-N
XLogP5.19
TPSA56.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.23
LogP ≤ 55.19
H-Bond Donors ≤ 51
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-hydroxyphenoxy)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-hydroxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 90434511) is 1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-hydroxyphenoxy)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-hydroxyphenoxy)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-hydroxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is O=c1c(-c2cc(Oc3ccc(F)cc3O)c(Cl)cc2F)c(Cl)n2n1CCCC2.
What is the InChIKey of 1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-hydroxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is KMNLVCMCBREACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F2N2O3/c20-12-9-13(23)11(8-16(12)28-15-4-3-10(22)7-14(15)26)17-18(21)24-5-1-2-6-25(24)19(17)27/h3-4,7-9,26H,1-2,5-6H2.
What are the key properties of 1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-hydroxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-hydroxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 427.23 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 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-hydroxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 90434511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).