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

C22H21Cl2FN2O3 — CID 90434764

IUPAC1-chloro-2-[4-chloro-2-fluoro-5-(2-propan-2-yloxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESCC(C)Oc1ccccc1Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C22H21Cl2FN2O3/c1-13(2)29-17-7-3-4-8-18(17)30-19-11-14(16(25)12-15(19)23)20-21(24)26-9-5-6-10-27(26)22(20)28/h3-4,7-8,11-13H,5-6,9-10H2,1-2H3
InChIKeyCSIZLIDABSTXHG-UHFFFAOYSA-N
MW451.33 g/mol
LogP6.14
Rot. Bonds5

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

1-chloro-2-[4-chloro-2-fluoro-5-(2-propan-2-yloxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 90434764) has the molecular formula C22H21Cl2FN2O3 and a molecular weight of 451.33 g/mol. Its IUPAC name is 1-chloro-2-[4-chloro-2-fluoro-5-(2-propan-2-yloxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

Compound Name1-chloro-2-[4-chloro-2-fluoro-5-(2-propan-2-yloxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID90434764
Molecular FormulaC22H21Cl2FN2O3
Molecular Weight451.33 g/mol
Exact Mass450.09
IUPAC Name1-chloro-2-[4-chloro-2-fluoro-5-(2-propan-2-yloxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESCC(C)Oc1ccccc1Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C22H21Cl2FN2O3/c1-13(2)29-17-7-3-4-8-18(17)30-19-11-14(16(25)12-15(19)23)20-21(24)26-9-5-6-10-27(26)22(20)28/h3-4,7-8,11-13H,5-6,9-10H2,1-2H3
InChIKeyCSIZLIDABSTXHG-UHFFFAOYSA-N
XLogP6.14
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.33
LogP ≤ 56.14
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-propan-2-yloxyphenoxy)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-propan-2-yloxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 90434764) is 1-chloro-2-[4-chloro-2-fluoro-5-(2-propan-2-yloxyphenoxy)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-propan-2-yloxyphenoxy)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-propan-2-yloxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is CC(C)Oc1ccccc1Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.
What is the InChIKey of 1-chloro-2-[4-chloro-2-fluoro-5-(2-propan-2-yloxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is CSIZLIDABSTXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN2O3/c1-13(2)29-17-7-3-4-8-18(17)30-19-11-14(16(25)12-15(19)23)20-21(24)26-9-5-6-10-27(26)22(20)28/h3-4,7-8,11-13H,5-6,9-10H2,1-2H3.
What are the key properties of 1-chloro-2-[4-chloro-2-fluoro-5-(2-propan-2-yloxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
1-chloro-2-[4-chloro-2-fluoro-5-(2-propan-2-yloxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 451.33 g/mol, XLogP of 6.14, 5 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-propan-2-yloxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 90434764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).