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-2-fluoro-5-[(E)-4-oxo-2-propoxypent-2-enoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

C34H34Cl4F2N4O6 — CID 157375462

IUPAC1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[4-chloro-2-fluoro-5-[(E)-4-oxo-2-propoxypent-2-enoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESCCCO/C(=C/C(C)=O)COc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.O=c1c(-c2cc(O)c(Cl)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C21H23Cl2FN2O4.C13H11Cl2FN2O2/c1-3-8-29-14(9-13(2)27)12-30-18-10-15(17(24)11-16(18)22)19-20(23)25-6-4-5-7-26(25)21(19)28;14-8-6-9(16)7(5-10(8)19)11-12(15)17-3-1-2-4-18(17)13(11)20/h9-11H,3-8,12H2,1-2H3;5-6,19H,1-4H2/b14-9+;
InChIKeyBKGVYLSDBYPKDV-KYIGKLDSSA-N
MW774.48 g/mol
LogP8.10
Rot. Bonds9

About 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-2-fluoro-5-[(E)-4-oxo-2-propoxypent-2-enoxy]phenyl]-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-2-fluoro-5-[(E)-4-oxo-2-propoxypent-2-enoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 157375462) has the molecular formula C34H34Cl4F2N4O6 and a molecular weight of 774.48 g/mol. Its IUPAC name is 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-2-fluoro-5-[(E)-4-oxo-2-propoxypent-2-enoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

Compound Name1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[4-chloro-2-fluoro-5-[(E)-4-oxo-2-propoxypent-2-enoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID157375462
Molecular FormulaC34H34Cl4F2N4O6
Molecular Weight774.48 g/mol
Exact Mass772.12
IUPAC Name1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[4-chloro-2-fluoro-5-[(E)-4-oxo-2-propoxypent-2-enoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESCCCO/C(=C/C(C)=O)COc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.O=c1c(-c2cc(O)c(Cl)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C21H23Cl2FN2O4.C13H11Cl2FN2O2/c1-3-8-29-14(9-13(2)27)12-30-18-10-15(17(24)11-16(18)22)19-20(23)25-6-4-5-7-26(25)21(19)28;14-8-6-9(16)7(5-10(8)19)11-12(15)17-3-1-2-4-18(17)13(11)20/h9-11H,3-8,12H2,1-2H3;5-6,19H,1-4H2/b14-9+;
InChIKeyBKGVYLSDBYPKDV-KYIGKLDSSA-N
XLogP8.10
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.48
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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-2-fluoro-5-[(E)-4-oxo-2-propoxypent-2-enoxy]phenyl]-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

Related Compounds

1-chloro-2-[4-chloro-2-fluoro-5-[(2E)-6-methyl-2-propoxyhepta-2,6-dienoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90434386
1-Chloro-2-[4-chloro-2-fluoro-5-(2-prop-2-ynoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90434405
propyl (E)-4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate
CID 90434408
1-Chloro-2-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90434409
1-Chloro-2-[4-chloro-2-fluoro-5-(2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90434411
1-Chloro-2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90434415
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
1-Chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90434417
1-Chloro-2-[4-chloro-5-(4-chloro-2-hydroxyphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90434420
1-Chloro-2-[4-chloro-5-(4-chloro-2-prop-2-enoxyphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90434426
1-Chloro-2-[4-chloro-2-fluoro-5-(4-methyl-2-prop-2-enoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90434428
1-Chloro-2-[4-chloro-5-(cyclohexylmethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90434432

Frequently Asked Questions

What is the IUPAC name of 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-2-fluoro-5-[(E)-4-oxo-2-propoxypent-2-enoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The IUPAC name of 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-2-fluoro-5-[(E)-4-oxo-2-propoxypent-2-enoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 157375462) is 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-2-fluoro-5-[(E)-4-oxo-2-propoxypent-2-enoxy]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-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[4-chloro-2-fluoro-5-[(E)-4-oxo-2-propoxypent-2-enoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The canonical SMILES for 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-2-fluoro-5-[(E)-4-oxo-2-propoxypent-2-enoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is CCCO/C(=C/C(C)=O)COc1cc(-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-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[4-chloro-2-fluoro-5-[(E)-4-oxo-2-propoxypent-2-enoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is BKGVYLSDBYPKDV-KYIGKLDSSA-N. The full InChI is InChI=1S/C21H23Cl2FN2O4.C13H11Cl2FN2O2/c1-3-8-29-14(9-13(2)27)12-30-18-10-15(17(24)11-16(18)22)19-20(23)25-6-4-5-7-26(25)21(19)28;14-8-6-9(16)7(5-10(8)19)11-12(15)17-3-1-2-4-18(17)13(11)20/h9-11H,3-8,12H2,1-2H3;5-6,19H,1-4H2/b14-9+;.
What are the key properties of 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-2-fluoro-5-[(E)-4-oxo-2-propoxypent-2-enoxy]phenyl]-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-2-fluoro-5-[(E)-4-oxo-2-propoxypent-2-enoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 774.48 g/mol, XLogP of 8.10, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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-2-fluoro-5-[(E)-4-oxo-2-propoxypent-2-enoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 157375462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).