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

C21H19Cl2FN2O3 — CID 90434621

IUPAC1-chloro-2-[4-chloro-2-fluoro-5-(2-methoxy-4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESCOc1cc(C)ccc1Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C21H19Cl2FN2O3/c1-12-5-6-16(18(9-12)28-2)29-17-10-13(15(24)11-14(17)22)19-20(23)25-7-3-4-8-26(25)21(19)27/h5-6,9-11H,3-4,7-8H2,1-2H3
InChIKeyFARMQGCYAPMVII-UHFFFAOYSA-N
MW437.30 g/mol
LogP5.67
Rot. Bonds4

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

1-chloro-2-[4-chloro-2-fluoro-5-(2-methoxy-4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 90434621) has the molecular formula C21H19Cl2FN2O3 and a molecular weight of 437.30 g/mol. Its IUPAC name is 1-chloro-2-[4-chloro-2-fluoro-5-(2-methoxy-4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

Compound Name1-chloro-2-[4-chloro-2-fluoro-5-(2-methoxy-4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID90434621
Molecular FormulaC21H19Cl2FN2O3
Molecular Weight437.30 g/mol
Exact Mass436.08
IUPAC Name1-chloro-2-[4-chloro-2-fluoro-5-(2-methoxy-4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESCOc1cc(C)ccc1Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C21H19Cl2FN2O3/c1-12-5-6-16(18(9-12)28-2)29-17-10-13(15(24)11-14(17)22)19-20(23)25-7-3-4-8-26(25)21(19)27/h5-6,9-11H,3-4,7-8H2,1-2H3
InChIKeyFARMQGCYAPMVII-UHFFFAOYSA-N
XLogP5.67
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.30
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[4-chloro-2-fluoro-5-(2-methoxy-4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The IUPAC name of 1-chloro-2-[4-chloro-2-fluoro-5-(2-methoxy-4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 90434621) is 1-chloro-2-[4-chloro-2-fluoro-5-(2-methoxy-4-methylphenoxy)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-(2-methoxy-4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The canonical SMILES for 1-chloro-2-[4-chloro-2-fluoro-5-(2-methoxy-4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is COc1cc(C)ccc1Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.
What is the InChIKey of 1-chloro-2-[4-chloro-2-fluoro-5-(2-methoxy-4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is FARMQGCYAPMVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN2O3/c1-12-5-6-16(18(9-12)28-2)29-17-10-13(15(24)11-14(17)22)19-20(23)25-7-3-4-8-26(25)21(19)27/h5-6,9-11H,3-4,7-8H2,1-2H3.
What are the key properties of 1-chloro-2-[4-chloro-2-fluoro-5-(2-methoxy-4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
1-chloro-2-[4-chloro-2-fluoro-5-(2-methoxy-4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 437.30 g/mol, XLogP of 5.67, 4 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-(2-methoxy-4-methylphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 90434621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).