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

C20H23Cl2FN2O2 — CID 90434432

IUPAC1-chloro-2-[4-chloro-5-(cyclohexylmethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESO=c1c(-c2cc(OCC3CCCCC3)c(Cl)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C20H23Cl2FN2O2/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/h10-11,13H,1-9,12H2
InChIKeyPPWGRNNOIPDESC-UHFFFAOYSA-N
MW413.32 g/mol
LogP5.52
Rot. Bonds4

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-5-(cyclohexylmethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 90434432) has the molecular formula C20H23Cl2FN2O2 and a molecular weight of 413.32 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.

Molecular Properties

Compound Name1-chloro-2-[4-chloro-5-(cyclohexylmethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID90434432
Molecular FormulaC20H23Cl2FN2O2
Molecular Weight413.32 g/mol
Exact Mass412.11
IUPAC Name1-chloro-2-[4-chloro-5-(cyclohexylmethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESO=c1c(-c2cc(OCC3CCCCC3)c(Cl)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C20H23Cl2FN2O2/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/h10-11,13H,1-9,12H2
InChIKeyPPWGRNNOIPDESC-UHFFFAOYSA-N
XLogP5.52
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.32
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-chloro-2-[4-chloro-5-(cyclohexylmethoxy)-2-fluorophenyl]-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?
The IUPAC name of 1-chloro-2-[4-chloro-5-(cyclohexylmethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 90434432) is 1-chloro-2-[4-chloro-5-(cyclohexylmethoxy)-2-fluorophenyl]-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?
The canonical SMILES for 1-chloro-2-[4-chloro-5-(cyclohexylmethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is 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?
The InChIKey is PPWGRNNOIPDESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2FN2O2/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/h10-11,13H,1-9,12H2.
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-5-(cyclohexylmethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 413.32 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 90434432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).