1-chloro-2-(2,4-difluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

C13H11ClF2N2O2 — CID 90434370

IUPAC1-chloro-2-(2,4-difluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESO=c1c(-c2cc(O)c(F)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C13H11ClF2N2O2/c14-12-11(7-5-10(19)9(16)6-8(7)15)13(20)18-4-2-1-3-17(12)18/h5-6,19H,1-4H2
InChIKeyIXZZVMHZSLUVJL-UHFFFAOYSA-N
MW300.69 g/mol
LogP2.75
Rot. Bonds1

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

1-chloro-2-(2,4-difluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 90434370) has the molecular formula C13H11ClF2N2O2 and a molecular weight of 300.69 g/mol. Its IUPAC name is 1-chloro-2-(2,4-difluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

Compound Name1-chloro-2-(2,4-difluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID90434370
Molecular FormulaC13H11ClF2N2O2
Molecular Weight300.69 g/mol
Exact Mass300.05
IUPAC Name1-chloro-2-(2,4-difluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESO=c1c(-c2cc(O)c(F)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C13H11ClF2N2O2/c14-12-11(7-5-10(19)9(16)6-8(7)15)13(20)18-4-2-1-3-17(12)18/h5-6,19H,1-4H2
InChIKeyIXZZVMHZSLUVJL-UHFFFAOYSA-N
XLogP2.75
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.69
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(2,4-difluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The IUPAC name of 1-chloro-2-(2,4-difluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 90434370) is 1-chloro-2-(2,4-difluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.
What is the SMILES notation for 1-chloro-2-(2,4-difluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The canonical SMILES for 1-chloro-2-(2,4-difluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is O=c1c(-c2cc(O)c(F)cc2F)c(Cl)n2n1CCCC2.
What is the InChIKey of 1-chloro-2-(2,4-difluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is IXZZVMHZSLUVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N2O2/c14-12-11(7-5-10(19)9(16)6-8(7)15)13(20)18-4-2-1-3-17(12)18/h5-6,19H,1-4H2.
What are the key properties of 1-chloro-2-(2,4-difluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
1-chloro-2-(2,4-difluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 300.69 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(2,4-difluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 90434370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).