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

C17H17Cl2FN2O2 — CID 90434415

IUPAC1-chloro-2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESC=C(C)COc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C17H17Cl2FN2O2/c1-10(2)9-24-14-7-11(13(20)8-12(14)18)15-16(19)21-5-3-4-6-22(21)17(15)23/h7-8H,1,3-6,9H2,2H3
InChIKeyQZLCPNHIGFPOSC-UHFFFAOYSA-N
MW371.24 g/mol
LogP4.51
Rot. Bonds4

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

1-chloro-2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 90434415) has the molecular formula C17H17Cl2FN2O2 and a molecular weight of 371.24 g/mol. Its IUPAC name is 1-chloro-2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

Compound Name1-chloro-2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID90434415
Molecular FormulaC17H17Cl2FN2O2
Molecular Weight371.24 g/mol
Exact Mass370.07
IUPAC Name1-chloro-2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESC=C(C)COc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C17H17Cl2FN2O2/c1-10(2)9-24-14-7-11(13(20)8-12(14)18)15-16(19)21-5-3-4-6-22(21)17(15)23/h7-8H,1,3-6,9H2,2H3
InChIKeyQZLCPNHIGFPOSC-UHFFFAOYSA-N
XLogP4.51
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.24
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)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-methylprop-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 90434415) is 1-chloro-2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)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-methylprop-2-enoxy)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-methylprop-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is C=C(C)COc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.
What is the InChIKey of 1-chloro-2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is QZLCPNHIGFPOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2FN2O2/c1-10(2)9-24-14-7-11(13(20)8-12(14)18)15-16(19)21-5-3-4-6-22(21)17(15)23/h7-8H,1,3-6,9H2,2H3.
What are the key properties of 1-chloro-2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
1-chloro-2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 371.24 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 90434415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).