1-chloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]prop-2-enoate

C42H41Cl5F2N4O5 — CID 160725451

IUPAC1-chloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]prop-2-enoate
SMILESC1CCNNC1.CCOC(=O)C(=C(Cl)Cl)c1cc(Oc2ccc(C)cc2)c(Cl)cc1F.Cc1ccc(Oc2cc(-c3c(Cl)n4n(c3=O)CCCC4)c(F)cc2Cl)cc1
InChIInChI=1S/C20H17Cl2FN2O2.C18H14Cl3FO3.C4H10N2/c1-12-4-6-13(7-5-12)27-17-10-14(16(23)11-15(17)21)18-19(22)24-8-2-3-9-25(24)20(18)26;1-3-24-18(23)16(17(20)21)12-8-15(13(19)9-14(12)22)25-11-6-4-10(2)5-7-11;1-2-4-6-5-3-1/h4-7,10-11H,2-3,8-9H2,1H3;4-9H,3H2,1-2H3;5-6H,1-4H2
InChIKeyRTQNAEVUAHQHRE-UHFFFAOYSA-N
MW897.07 g/mol
LogP11.82
Rot. Bonds8

About 1-chloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]prop-2-enoate

1-chloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]prop-2-enoate (PubChem CID 160725451) has the molecular formula C42H41Cl5F2N4O5 and a molecular weight of 897.07 g/mol. Its IUPAC name is 1-chloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name1-chloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]prop-2-enoate
PubChem CID160725451
Molecular FormulaC42H41Cl5F2N4O5
Molecular Weight897.07 g/mol
Exact Mass894.15
IUPAC Name1-chloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]prop-2-enoate
SMILESC1CCNNC1.CCOC(=O)C(=C(Cl)Cl)c1cc(Oc2ccc(C)cc2)c(Cl)cc1F.Cc1ccc(Oc2cc(-c3c(Cl)n4n(c3=O)CCCC4)c(F)cc2Cl)cc1
InChIInChI=1S/C20H17Cl2FN2O2.C18H14Cl3FO3.C4H10N2/c1-12-4-6-13(7-5-12)27-17-10-14(16(23)11-15(17)21)18-19(22)24-8-2-3-9-25(24)20(18)26;1-3-24-18(23)16(17(20)21)12-8-15(13(19)9-14(12)22)25-11-6-4-10(2)5-7-11;1-2-4-6-5-3-1/h4-7,10-11H,2-3,8-9H2,1H3;4-9H,3H2,1-2H3;5-6H,1-4H2
InChIKeyRTQNAEVUAHQHRE-UHFFFAOYSA-N
XLogP11.82
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.07
LogP ≤ 511.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-chloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]prop-2-enoate 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-2-fluoro-5-(4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]prop-2-enoate?
The IUPAC name of 1-chloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]prop-2-enoate (CID 160725451) is 1-chloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]prop-2-enoate.
What is the SMILES notation for 1-chloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]prop-2-enoate?
The canonical SMILES for 1-chloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]prop-2-enoate is C1CCNNC1.CCOC(=O)C(=C(Cl)Cl)c1cc(Oc2ccc(C)cc2)c(Cl)cc1F.Cc1ccc(Oc2cc(-c3c(Cl)n4n(c3=O)CCCC4)c(F)cc2Cl)cc1.
What is the InChIKey of 1-chloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]prop-2-enoate?
The InChIKey is RTQNAEVUAHQHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2FN2O2.C18H14Cl3FO3.C4H10N2/c1-12-4-6-13(7-5-12)27-17-10-14(16(23)11-15(17)21)18-19(22)24-8-2-3-9-25(24)20(18)26;1-3-24-18(23)16(17(20)21)12-8-15(13(19)9-14(12)22)25-11-6-4-10(2)5-7-11;1-2-4-6-5-3-1/h4-7,10-11H,2-3,8-9H2,1H3;4-9H,3H2,1-2H3;5-6H,1-4H2.
What are the key properties of 1-chloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]prop-2-enoate?
1-chloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]prop-2-enoate has a molecular weight of 897.07 g/mol, XLogP of 11.82, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-methylphenoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 160725451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).