1-chloro-2-[4-chloro-2-fluoro-5-[(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)methoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

C24H22Cl2FN3O3 — CID 90434626

IUPAC1-chloro-2-[4-chloro-2-fluoro-5-[(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)methoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESCC1(COc2cc(-c3c(Cl)n4n(c3=O)CCCC4)c(F)cc2Cl)CC(c2ccccc2)=NO1
InChIInChI=1S/C24H22Cl2FN3O3/c1-24(13-19(28-33-24)15-7-3-2-4-8-15)14-32-20-11-16(18(27)12-17(20)25)21-22(26)29-9-5-6-10-30(29)23(21)31/h2-4,7-8,11-12H,5-6,9-10,13-14H2,1H3
InChIKeyUUCDFFLRBYPWQM-UHFFFAOYSA-N
MW490.36 g/mol
LogP5.52
Rot. Bonds5

About 1-chloro-2-[4-chloro-2-fluoro-5-[(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)methoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

1-chloro-2-[4-chloro-2-fluoro-5-[(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)methoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 90434626) has the molecular formula C24H22Cl2FN3O3 and a molecular weight of 490.36 g/mol. Its IUPAC name is 1-chloro-2-[4-chloro-2-fluoro-5-[(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)methoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

Compound Name1-chloro-2-[4-chloro-2-fluoro-5-[(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)methoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID90434626
Molecular FormulaC24H22Cl2FN3O3
Molecular Weight490.36 g/mol
Exact Mass489.10
IUPAC Name1-chloro-2-[4-chloro-2-fluoro-5-[(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)methoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESCC1(COc2cc(-c3c(Cl)n4n(c3=O)CCCC4)c(F)cc2Cl)CC(c2ccccc2)=NO1
InChIInChI=1S/C24H22Cl2FN3O3/c1-24(13-19(28-33-24)15-7-3-2-4-8-15)14-32-20-11-16(18(27)12-17(20)25)21-22(26)29-9-5-6-10-30(29)23(21)31/h2-4,7-8,11-12H,5-6,9-10,13-14H2,1H3
InChIKeyUUCDFFLRBYPWQM-UHFFFAOYSA-N
XLogP5.52
TPSA57.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.36
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[4-chloro-2-fluoro-5-[(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)methoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The IUPAC name of 1-chloro-2-[4-chloro-2-fluoro-5-[(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)methoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 90434626) is 1-chloro-2-[4-chloro-2-fluoro-5-[(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)methoxy]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-[(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)methoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The canonical SMILES for 1-chloro-2-[4-chloro-2-fluoro-5-[(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)methoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is CC1(COc2cc(-c3c(Cl)n4n(c3=O)CCCC4)c(F)cc2Cl)CC(c2ccccc2)=NO1.
What is the InChIKey of 1-chloro-2-[4-chloro-2-fluoro-5-[(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)methoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is UUCDFFLRBYPWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2FN3O3/c1-24(13-19(28-33-24)15-7-3-2-4-8-15)14-32-20-11-16(18(27)12-17(20)25)21-22(26)29-9-5-6-10-30(29)23(21)31/h2-4,7-8,11-12H,5-6,9-10,13-14H2,1H3.
What are the key properties of 1-chloro-2-[4-chloro-2-fluoro-5-[(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)methoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
1-chloro-2-[4-chloro-2-fluoro-5-[(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)methoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 490.36 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[4-chloro-2-fluoro-5-[(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)methoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 90434626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).