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

C24H21Cl2F2N3O3 — CID 90434640

IUPAC1-chloro-2-[4-chloro-2-fluoro-5-[[3-(2-fluorophenyl)-5-methyl-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(c2ccccc2F)=NO1
InChIInChI=1S/C24H21Cl2F2N3O3/c1-24(12-19(29-34-24)14-6-2-3-7-17(14)27)13-33-20-10-15(18(28)11-16(20)25)21-22(26)30-8-4-5-9-31(30)23(21)32/h2-3,6-7,10-11H,4-5,8-9,12-13H2,1H3
InChIKeyDCBPADMYKLRJBO-UHFFFAOYSA-N
MW508.35 g/mol
LogP5.66
Rot. Bonds5

About 1-chloro-2-[4-chloro-2-fluoro-5-[[3-(2-fluorophenyl)-5-methyl-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-[[3-(2-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 90434640) has the molecular formula C24H21Cl2F2N3O3 and a molecular weight of 508.35 g/mol. Its IUPAC name is 1-chloro-2-[4-chloro-2-fluoro-5-[[3-(2-fluorophenyl)-5-methyl-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-[[3-(2-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID90434640
Molecular FormulaC24H21Cl2F2N3O3
Molecular Weight508.35 g/mol
Exact Mass507.09
IUPAC Name1-chloro-2-[4-chloro-2-fluoro-5-[[3-(2-fluorophenyl)-5-methyl-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(c2ccccc2F)=NO1
InChIInChI=1S/C24H21Cl2F2N3O3/c1-24(12-19(29-34-24)14-6-2-3-7-17(14)27)13-33-20-10-15(18(28)11-16(20)25)21-22(26)30-8-4-5-9-31(30)23(21)32/h2-3,6-7,10-11H,4-5,8-9,12-13H2,1H3
InChIKeyDCBPADMYKLRJBO-UHFFFAOYSA-N
XLogP5.66
TPSA57.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.35
LogP ≤ 55.66
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-[[3-(2-fluorophenyl)-5-methyl-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-[[3-(2-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 90434640) is 1-chloro-2-[4-chloro-2-fluoro-5-[[3-(2-fluorophenyl)-5-methyl-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-[[3-(2-fluorophenyl)-5-methyl-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-[[3-(2-fluorophenyl)-5-methyl-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(c2ccccc2F)=NO1.
What is the InChIKey of 1-chloro-2-[4-chloro-2-fluoro-5-[[3-(2-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is DCBPADMYKLRJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2F2N3O3/c1-24(12-19(29-34-24)14-6-2-3-7-17(14)27)13-33-20-10-15(18(28)11-16(20)25)21-22(26)30-8-4-5-9-31(30)23(21)32/h2-3,6-7,10-11H,4-5,8-9,12-13H2,1H3.
What are the key properties of 1-chloro-2-[4-chloro-2-fluoro-5-[[3-(2-fluorophenyl)-5-methyl-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-[[3-(2-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 508.35 g/mol, XLogP of 5.66, 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-[[3-(2-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 90434640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).