1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;prop-2-enyl (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

C35H34Cl4F2N4O7 — CID 162071787

IUPAC1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;prop-2-enyl (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
SMILESC=CCOC(=O)/C=C(\COc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl)OCC.O=c1c(-c2cc(O)c(Cl)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C22H23Cl2FN2O5.C13H11Cl2FN2O2/c1-3-9-31-19(28)10-14(30-4-2)13-32-18-11-15(17(25)12-16(18)23)20-21(24)26-7-5-6-8-27(26)22(20)29;14-8-6-9(16)7(5-10(8)19)11-12(15)17-3-1-2-4-18(17)13(11)20/h3,10-12H,1,4-9,13H2,2H3;5-6,19H,1-4H2/b14-10+;
InChIKeyZBEMHEYFOIEQFV-KMZJGFRYSA-N
MW802.49 g/mol
LogP7.85
Rot. Bonds10

About 1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;prop-2-enyl (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

1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;prop-2-enyl (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 (PubChem CID 162071787) has the molecular formula C35H34Cl4F2N4O7 and a molecular weight of 802.49 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;prop-2-enyl (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.

Molecular Properties

Compound Name1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;prop-2-enyl (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
PubChem CID162071787
Molecular FormulaC35H34Cl4F2N4O7
Molecular Weight802.49 g/mol
Exact Mass800.11
IUPAC Name1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;prop-2-enyl (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
SMILESC=CCOC(=O)/C=C(\COc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl)OCC.O=c1c(-c2cc(O)c(Cl)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C22H23Cl2FN2O5.C13H11Cl2FN2O2/c1-3-9-31-19(28)10-14(30-4-2)13-32-18-11-15(17(25)12-16(18)23)20-21(24)26-7-5-6-8-27(26)22(20)29;14-8-6-9(16)7(5-10(8)19)11-12(15)17-3-1-2-4-18(17)13(11)20/h3,10-12H,1,4-9,13H2,2H3;5-6,19H,1-4H2/b14-10+;
InChIKeyZBEMHEYFOIEQFV-KMZJGFRYSA-N
XLogP7.85
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.49
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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;prop-2-enyl (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?
The IUPAC name of 1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;prop-2-enyl (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 162071787) is 1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;prop-2-enyl (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.
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;prop-2-enyl (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?
The canonical SMILES for 1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;prop-2-enyl (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 is C=CCOC(=O)/C=C(\COc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl)OCC.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;prop-2-enyl (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?
The InChIKey is ZBEMHEYFOIEQFV-KMZJGFRYSA-N. The full InChI is InChI=1S/C22H23Cl2FN2O5.C13H11Cl2FN2O2/c1-3-9-31-19(28)10-14(30-4-2)13-32-18-11-15(17(25)12-16(18)23)20-21(24)26-7-5-6-8-27(26)22(20)29;14-8-6-9(16)7(5-10(8)19)11-12(15)17-3-1-2-4-18(17)13(11)20/h3,10-12H,1,4-9,13H2,2H3;5-6,19H,1-4H2/b14-10+;.
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;prop-2-enyl (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?
1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;prop-2-enyl (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 has a molecular weight of 802.49 g/mol, XLogP of 7.85, 10 rotatable bonds, 1 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-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;prop-2-enyl (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 is sourced from PubChem (CID 162071787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).