1-chloro-2-[4-chloro-5-(1,1-difluoroprop-2-enoxy)-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

C29H24Cl4F4N4O4 — CID 157482448

IUPAC1-chloro-2-[4-chloro-5-(1,1-difluoroprop-2-enoxy)-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
SMILESC=CC(F)(F)Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.O=c1c(-c2cc(O)c(Cl)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C16H13Cl2F3N2O2.C13H11Cl2FN2O2/c1-2-16(20,21)25-12-7-9(11(19)8-10(12)17)13-14(18)22-5-3-4-6-23(22)15(13)24;14-8-6-9(16)7(5-10(8)19)11-12(15)17-3-1-2-4-18(17)13(11)20/h2,7-8H,1,3-6H2;5-6,19H,1-4H2
InChIKeyBWHUJDDNEQPRET-UHFFFAOYSA-N
MW710.34 g/mol
LogP7.98
Rot. Bonds5

About 1-chloro-2-[4-chloro-5-(1,1-difluoroprop-2-enoxy)-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-(1,1-difluoroprop-2-enoxy)-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 157482448) has the molecular formula C29H24Cl4F4N4O4 and a molecular weight of 710.34 g/mol. Its IUPAC name is 1-chloro-2-[4-chloro-5-(1,1-difluoroprop-2-enoxy)-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-(1,1-difluoroprop-2-enoxy)-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 CID157482448
Molecular FormulaC29H24Cl4F4N4O4
Molecular Weight710.34 g/mol
Exact Mass708.05
IUPAC Name1-chloro-2-[4-chloro-5-(1,1-difluoroprop-2-enoxy)-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
SMILESC=CC(F)(F)Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.O=c1c(-c2cc(O)c(Cl)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C16H13Cl2F3N2O2.C13H11Cl2FN2O2/c1-2-16(20,21)25-12-7-9(11(19)8-10(12)17)13-14(18)22-5-3-4-6-23(22)15(13)24;14-8-6-9(16)7(5-10(8)19)11-12(15)17-3-1-2-4-18(17)13(11)20/h2,7-8H,1,3-6H2;5-6,19H,1-4H2
InChIKeyBWHUJDDNEQPRET-UHFFFAOYSA-N
XLogP7.98
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.34
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-chloro-2-[4-chloro-5-(1,1-difluoroprop-2-enoxy)-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-(1,1-difluoroprop-2-enoxy)-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-(1,1-difluoroprop-2-enoxy)-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 157482448) is 1-chloro-2-[4-chloro-5-(1,1-difluoroprop-2-enoxy)-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-(1,1-difluoroprop-2-enoxy)-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-(1,1-difluoroprop-2-enoxy)-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 C=CC(F)(F)Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.O=c1c(-c2cc(O)c(Cl)cc2F)c(Cl)n2n1CCCC2.
What is the InChIKey of 1-chloro-2-[4-chloro-5-(1,1-difluoroprop-2-enoxy)-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 BWHUJDDNEQPRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F3N2O2.C13H11Cl2FN2O2/c1-2-16(20,21)25-12-7-9(11(19)8-10(12)17)13-14(18)22-5-3-4-6-23(22)15(13)24;14-8-6-9(16)7(5-10(8)19)11-12(15)17-3-1-2-4-18(17)13(11)20/h2,7-8H,1,3-6H2;5-6,19H,1-4H2.
What are the key properties of 1-chloro-2-[4-chloro-5-(1,1-difluoroprop-2-enoxy)-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-(1,1-difluoroprop-2-enoxy)-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 710.34 g/mol, XLogP of 7.98, 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-(1,1-difluoroprop-2-enoxy)-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 157482448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).