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

C20H17Cl2FN2O3 — CID 90434411

IUPAC1-chloro-2-[4-chloro-2-fluoro-5-(2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESCOc1ccccc1Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C20H17Cl2FN2O3/c1-27-15-6-2-3-7-16(15)28-17-10-12(14(23)11-13(17)21)18-19(22)24-8-4-5-9-25(24)20(18)26/h2-3,6-7,10-11H,4-5,8-9H2,1H3
InChIKeyLCPWUCVZWIGHIY-UHFFFAOYSA-N
MW423.27 g/mol
LogP5.36
Rot. Bonds4

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

1-chloro-2-[4-chloro-2-fluoro-5-(2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 90434411) has the molecular formula C20H17Cl2FN2O3 and a molecular weight of 423.27 g/mol. Its IUPAC name is 1-chloro-2-[4-chloro-2-fluoro-5-(2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

Compound Name1-chloro-2-[4-chloro-2-fluoro-5-(2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID90434411
Molecular FormulaC20H17Cl2FN2O3
Molecular Weight423.27 g/mol
Exact Mass422.06
IUPAC Name1-chloro-2-[4-chloro-2-fluoro-5-(2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESCOc1ccccc1Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C20H17Cl2FN2O3/c1-27-15-6-2-3-7-16(15)28-17-10-12(14(23)11-13(17)21)18-19(22)24-8-4-5-9-25(24)20(18)26/h2-3,6-7,10-11H,4-5,8-9H2,1H3
InChIKeyLCPWUCVZWIGHIY-UHFFFAOYSA-N
XLogP5.36
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.27
LogP ≤ 55.36
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-methoxyphenoxy)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-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 90434411) is 1-chloro-2-[4-chloro-2-fluoro-5-(2-methoxyphenoxy)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-methoxyphenoxy)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-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is COc1ccccc1Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.
What is the InChIKey of 1-chloro-2-[4-chloro-2-fluoro-5-(2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is LCPWUCVZWIGHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2FN2O3/c1-27-15-6-2-3-7-16(15)28-17-10-12(14(23)11-13(17)21)18-19(22)24-8-4-5-9-25(24)20(18)26/h2-3,6-7,10-11H,4-5,8-9H2,1H3.
What are the key properties of 1-chloro-2-[4-chloro-2-fluoro-5-(2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
1-chloro-2-[4-chloro-2-fluoro-5-(2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 423.27 g/mol, XLogP of 5.36, 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-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 90434411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).