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

C19H15Cl2FN2O3 — CID 90434409

IUPAC1-chloro-2-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESO=c1c(-c2cc(Oc3ccccc3O)c(Cl)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C19H15Cl2FN2O3/c20-12-10-13(22)11(9-16(12)27-15-6-2-1-5-14(15)25)17-18(21)23-7-3-4-8-24(23)19(17)26/h1-2,5-6,9-10,25H,3-4,7-8H2
InChIKeyVCILFEFUKFFHDR-UHFFFAOYSA-N
MW409.24 g/mol
LogP5.05
Rot. Bonds3

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

1-chloro-2-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 90434409) has the molecular formula C19H15Cl2FN2O3 and a molecular weight of 409.24 g/mol. Its IUPAC name is 1-chloro-2-[4-chloro-2-fluoro-5-(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-(2-hydroxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID90434409
Molecular FormulaC19H15Cl2FN2O3
Molecular Weight409.24 g/mol
Exact Mass408.04
IUPAC Name1-chloro-2-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESO=c1c(-c2cc(Oc3ccccc3O)c(Cl)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C19H15Cl2FN2O3/c20-12-10-13(22)11(9-16(12)27-15-6-2-1-5-14(15)25)17-18(21)23-7-3-4-8-24(23)19(17)26/h1-2,5-6,9-10,25H,3-4,7-8H2
InChIKeyVCILFEFUKFFHDR-UHFFFAOYSA-N
XLogP5.05
TPSA56.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.24
LogP ≤ 55.05
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-(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-(2-hydroxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 90434409) is 1-chloro-2-[4-chloro-2-fluoro-5-(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-(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-(2-hydroxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is O=c1c(-c2cc(Oc3ccccc3O)c(Cl)cc2F)c(Cl)n2n1CCCC2.
What is the InChIKey of 1-chloro-2-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is VCILFEFUKFFHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2FN2O3/c20-12-10-13(22)11(9-16(12)27-15-6-2-1-5-14(15)25)17-18(21)23-7-3-4-8-24(23)19(17)26/h1-2,5-6,9-10,25H,3-4,7-8H2.
What are the key properties of 1-chloro-2-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
1-chloro-2-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 409.24 g/mol, XLogP of 5.05, 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-(2-hydroxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 90434409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).