1-(3,5-dimethoxyphenyl)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one

C22H18F4N2O3 — CID 69160060

IUPAC1-(3,5-dimethoxyphenyl)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESCOc1cc(OC)cc(-c2nn(-c3cc(F)ccc3C(F)(F)F)c(=O)c3c2CCC3)c1
InChIInChI=1S/C22H18F4N2O3/c1-30-14-8-12(9-15(11-14)31-2)20-16-4-3-5-17(16)21(29)28(27-20)19-10-13(23)6-7-18(19)22(24,25)26/h6-11H,3-5H2,1-2H3
InChIKeyVRIZEKHISVFSSZ-UHFFFAOYSA-N
MW434.39 g/mol
LogP4.56
Rot. Bonds4

About 1-(3,5-dimethoxyphenyl)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one

1-(3,5-dimethoxyphenyl)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (PubChem CID 69160060) has the molecular formula C22H18F4N2O3 and a molecular weight of 434.39 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
PubChem CID69160060
Molecular FormulaC22H18F4N2O3
Molecular Weight434.39 g/mol
Exact Mass434.13
IUPAC Name1-(3,5-dimethoxyphenyl)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESCOc1cc(OC)cc(-c2nn(-c3cc(F)ccc3C(F)(F)F)c(=O)c3c2CCC3)c1
InChIInChI=1S/C22H18F4N2O3/c1-30-14-8-12(9-15(11-14)31-2)20-16-4-3-5-17(16)21(29)28(27-20)19-10-13(23)6-7-18(19)22(24,25)26/h6-11H,3-5H2,1-2H3
InChIKeyVRIZEKHISVFSSZ-UHFFFAOYSA-N
XLogP4.56
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (CID 69160060) is 1-(3,5-dimethoxyphenyl)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is COc1cc(OC)cc(-c2nn(-c3cc(F)ccc3C(F)(F)F)c(=O)c3c2CCC3)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The InChIKey is VRIZEKHISVFSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N2O3/c1-30-14-8-12(9-15(11-14)31-2)20-16-4-3-5-17(16)21(29)28(27-20)19-10-13(23)6-7-18(19)22(24,25)26/h6-11H,3-5H2,1-2H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
1-(3,5-dimethoxyphenyl)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one has a molecular weight of 434.39 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is sourced from PubChem (CID 69160060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).