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

C42H39Cl5F4N4O7 — CID 161239438

IUPAC1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]prop-2-enoate
SMILESC1CCNNC1.CCOC(=O)C(=C(Cl)Cl)c1cc(Oc2ccc(F)cc2OC)c(Cl)cc1F.COc1cc(F)ccc1Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C20H16Cl2F2N2O3.C18H13Cl3F2O4.C4H10N2/c1-28-17-8-11(23)4-5-15(17)29-16-9-12(14(24)10-13(16)21)18-19(22)25-6-2-3-7-26(25)20(18)27;1-3-26-18(24)16(17(20)21)10-7-14(11(19)8-12(10)23)27-13-5-4-9(22)6-15(13)25-2;1-2-4-6-5-3-1/h4-5,8-10H,2-3,6-7H2,1H3;4-8H,3H2,1-2H3;5-6H,1-4H2
InChIKeyUZUMXAICRSTECY-UHFFFAOYSA-N
MW965.05 g/mol
LogP11.50
Rot. Bonds10

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

1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]prop-2-enoate (PubChem CID 161239438) has the molecular formula C42H39Cl5F4N4O7 and a molecular weight of 965.05 g/mol. Its IUPAC name is 1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]prop-2-enoate
PubChem CID161239438
Molecular FormulaC42H39Cl5F4N4O7
Molecular Weight965.05 g/mol
Exact Mass962.12
IUPAC Name1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]prop-2-enoate
SMILESC1CCNNC1.CCOC(=O)C(=C(Cl)Cl)c1cc(Oc2ccc(F)cc2OC)c(Cl)cc1F.COc1cc(F)ccc1Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C20H16Cl2F2N2O3.C18H13Cl3F2O4.C4H10N2/c1-28-17-8-11(23)4-5-15(17)29-16-9-12(14(24)10-13(16)21)18-19(22)25-6-2-3-7-26(25)20(18)27;1-3-26-18(24)16(17(20)21)10-7-14(11(19)8-12(10)23)27-13-5-4-9(22)6-15(13)25-2;1-2-4-6-5-3-1/h4-5,8-10H,2-3,6-7H2,1H3;4-8H,3H2,1-2H3;5-6H,1-4H2
InChIKeyUZUMXAICRSTECY-UHFFFAOYSA-N
XLogP11.50
TPSA114.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.05
LogP ≤ 511.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]prop-2-enoate?
The IUPAC name of 1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]prop-2-enoate (CID 161239438) is 1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]prop-2-enoate.
What is the SMILES notation for 1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]prop-2-enoate?
The canonical SMILES for 1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]prop-2-enoate is C1CCNNC1.CCOC(=O)C(=C(Cl)Cl)c1cc(Oc2ccc(F)cc2OC)c(Cl)cc1F.COc1cc(F)ccc1Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.
What is the InChIKey of 1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]prop-2-enoate?
The InChIKey is UZUMXAICRSTECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F2N2O3.C18H13Cl3F2O4.C4H10N2/c1-28-17-8-11(23)4-5-15(17)29-16-9-12(14(24)10-13(16)21)18-19(22)25-6-2-3-7-26(25)20(18)27;1-3-26-18(24)16(17(20)21)10-7-14(11(19)8-12(10)23)27-13-5-4-9(22)6-15(13)25-2;1-2-4-6-5-3-1/h4-5,8-10H,2-3,6-7H2,1H3;4-8H,3H2,1-2H3;5-6H,1-4H2.
What are the key properties of 1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]prop-2-enoate?
1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]prop-2-enoate has a molecular weight of 965.05 g/mol, XLogP of 11.50, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 161239438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).