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

C33H34Cl4F2N4O4 — CID 159211491

IUPAC1-chloro-2-[4-chloro-5-(cyclohexylmethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESO=c1c(-c2cc(O)c(Cl)cc2F)c(Cl)n2n1CCCC2.O=c1c(-c2cc(OCC3CCCCC3)c(Cl)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C20H23Cl2FN2O2.C13H11Cl2FN2O2/c21-15-11-16(23)14(10-17(15)27-12-13-6-2-1-3-7-13)18-19(22)24-8-4-5-9-25(24)20(18)26;14-8-6-9(16)7(5-10(8)19)11-12(15)17-3-1-2-4-18(17)13(11)20/h10-11,13H,1-9,12H2;5-6,19H,1-4H2
InChIKeyKQNWMIOPXIDSKO-UHFFFAOYSA-N
MW730.47 g/mol
LogP8.78
Rot. Bonds5

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

1-chloro-2-[4-chloro-5-(cyclohexylmethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 159211491) has the molecular formula C33H34Cl4F2N4O4 and a molecular weight of 730.47 g/mol. Its IUPAC name is 1-chloro-2-[4-chloro-5-(cyclohexylmethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

Compound Name1-chloro-2-[4-chloro-5-(cyclohexylmethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID159211491
Molecular FormulaC33H34Cl4F2N4O4
Molecular Weight730.47 g/mol
Exact Mass728.13
IUPAC Name1-chloro-2-[4-chloro-5-(cyclohexylmethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESO=c1c(-c2cc(O)c(Cl)cc2F)c(Cl)n2n1CCCC2.O=c1c(-c2cc(OCC3CCCCC3)c(Cl)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C20H23Cl2FN2O2.C13H11Cl2FN2O2/c21-15-11-16(23)14(10-17(15)27-12-13-6-2-1-3-7-13)18-19(22)24-8-4-5-9-25(24)20(18)26;14-8-6-9(16)7(5-10(8)19)11-12(15)17-3-1-2-4-18(17)13(11)20/h10-11,13H,1-9,12H2;5-6,19H,1-4H2
InChIKeyKQNWMIOPXIDSKO-UHFFFAOYSA-N
XLogP8.78
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.47
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-chloro-2-[4-chloro-5-(cyclohexylmethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[4-chloro-5-(cyclohexylmethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The IUPAC name of 1-chloro-2-[4-chloro-5-(cyclohexylmethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 159211491) is 1-chloro-2-[4-chloro-5-(cyclohexylmethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.
What is the SMILES notation for 1-chloro-2-[4-chloro-5-(cyclohexylmethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The canonical SMILES for 1-chloro-2-[4-chloro-5-(cyclohexylmethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is O=c1c(-c2cc(O)c(Cl)cc2F)c(Cl)n2n1CCCC2.O=c1c(-c2cc(OCC3CCCCC3)c(Cl)cc2F)c(Cl)n2n1CCCC2.
What is the InChIKey of 1-chloro-2-[4-chloro-5-(cyclohexylmethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is KQNWMIOPXIDSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2FN2O2.C13H11Cl2FN2O2/c21-15-11-16(23)14(10-17(15)27-12-13-6-2-1-3-7-13)18-19(22)24-8-4-5-9-25(24)20(18)26;14-8-6-9(16)7(5-10(8)19)11-12(15)17-3-1-2-4-18(17)13(11)20/h10-11,13H,1-9,12H2;5-6,19H,1-4H2.
What are the key properties of 1-chloro-2-[4-chloro-5-(cyclohexylmethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
1-chloro-2-[4-chloro-5-(cyclohexylmethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 730.47 g/mol, XLogP of 8.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[4-chloro-5-(cyclohexylmethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 159211491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).