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

C20H17Cl2FN2O3 — CID 90434416

IUPAC1-chloro-2-[4-chloro-2-fluoro-5-(2-hydroxy-4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESCc1ccc(Oc2cc(-c3c(Cl)n4n(c3=O)CCCC4)c(F)cc2Cl)c(O)c1
InChIInChI=1S/C20H17Cl2FN2O3/c1-11-4-5-16(15(26)8-11)28-17-9-12(14(23)10-13(17)21)18-19(22)24-6-2-3-7-25(24)20(18)27/h4-5,8-10,26H,2-3,6-7H2,1H3
InChIKeyYGLPBWUPRGCDRU-UHFFFAOYSA-N
MW423.27 g/mol
LogP5.36
Rot. Bonds3

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

1-chloro-2-[4-chloro-2-fluoro-5-(2-hydroxy-4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 90434416) has the molecular formula C20H17Cl2FN2O3 and a molecular weight of 423.27 g/mol. Its IUPAC name is 1-chloro-2-[4-chloro-2-fluoro-5-(2-hydroxy-4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

Compound Name1-chloro-2-[4-chloro-2-fluoro-5-(2-hydroxy-4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID90434416
Molecular FormulaC20H17Cl2FN2O3
Molecular Weight423.27 g/mol
Exact Mass422.06
IUPAC Name1-chloro-2-[4-chloro-2-fluoro-5-(2-hydroxy-4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESCc1ccc(Oc2cc(-c3c(Cl)n4n(c3=O)CCCC4)c(F)cc2Cl)c(O)c1
InChIInChI=1S/C20H17Cl2FN2O3/c1-11-4-5-16(15(26)8-11)28-17-9-12(14(23)10-13(17)21)18-19(22)24-6-2-3-7-25(24)20(18)27/h4-5,8-10,26H,2-3,6-7H2,1H3
InChIKeyYGLPBWUPRGCDRU-UHFFFAOYSA-N
XLogP5.36
TPSA56.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.27
LogP ≤ 55.36
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-hydroxy-4-methylphenoxy)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-hydroxy-4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 90434416) is 1-chloro-2-[4-chloro-2-fluoro-5-(2-hydroxy-4-methylphenoxy)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-hydroxy-4-methylphenoxy)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-hydroxy-4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is Cc1ccc(Oc2cc(-c3c(Cl)n4n(c3=O)CCCC4)c(F)cc2Cl)c(O)c1.
What is the InChIKey of 1-chloro-2-[4-chloro-2-fluoro-5-(2-hydroxy-4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is YGLPBWUPRGCDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2FN2O3/c1-11-4-5-16(15(26)8-11)28-17-9-12(14(23)10-13(17)21)18-19(22)24-6-2-3-7-25(24)20(18)27/h4-5,8-10,26H,2-3,6-7H2,1H3.
What are the key properties of 1-chloro-2-[4-chloro-2-fluoro-5-(2-hydroxy-4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
1-chloro-2-[4-chloro-2-fluoro-5-(2-hydroxy-4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 423.27 g/mol, XLogP of 5.36, 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-hydroxy-4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 90434416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).