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

C24H29Cl2FN2O3 — CID 90434386

IUPAC1-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
SMILESC=C(C)CC/C=C(\COc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl)OCCC
InChIInChI=1S/C24H29Cl2FN2O3/c1-4-12-31-17(9-7-8-16(2)3)15-32-21-13-18(20(27)14-19(21)25)22-23(26)28-10-5-6-11-29(28)24(22)30/h9,13-14H,2,4-8,10-12,15H2,1,3H3/b17-9+
InChIKeyAHPRUJSZVUCUMD-RQZCQDPDSA-N
MW483.41 g/mol
LogP6.60
Rot. Bonds10

About 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

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 (PubChem CID 90434386) has the molecular formula C24H29Cl2FN2O3 and a molecular weight of 483.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID90434386
Molecular FormulaC24H29Cl2FN2O3
Molecular Weight483.41 g/mol
Exact Mass482.15
IUPAC Name1-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
SMILESC=C(C)CC/C=C(\COc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl)OCCC
InChIInChI=1S/C24H29Cl2FN2O3/c1-4-12-31-17(9-7-8-16(2)3)15-32-21-13-18(20(27)14-19(21)25)22-23(26)28-10-5-6-11-29(28)24(22)30/h9,13-14H,2,4-8,10-12,15H2,1,3H3/b17-9+
InChIKeyAHPRUJSZVUCUMD-RQZCQDPDSA-N
XLogP6.60
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.41
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)CC/C=C(\COc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl)OCCC.
What is the InChIKey of 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?
The InChIKey is AHPRUJSZVUCUMD-RQZCQDPDSA-N. The full InChI is InChI=1S/C24H29Cl2FN2O3/c1-4-12-31-17(9-7-8-16(2)3)15-32-21-13-18(20(27)14-19(21)25)22-23(26)28-10-5-6-11-29(28)24(22)30/h9,13-14H,2,4-8,10-12,15H2,1,3H3/b17-9+.
What are the key properties of 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?
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 has a molecular weight of 483.41 g/mol, XLogP of 6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90434386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).