1-(3,4-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6H-cyclopenta[c]pyrazol-4-one

C13H5F7N2O — CID 168761791

IUPAC1-(3,4-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6H-cyclopenta[c]pyrazol-4-one
SMILESO=C1c2c(C(F)(F)F)nn(-c3ccc(F)c(F)c3)c2CC1(F)F
InChIInChI=1S/C13H5F7N2O/c14-6-2-1-5(3-7(6)15)22-8-4-12(16,17)11(23)9(8)10(21-22)13(18,19)20/h1-3H,4H2
InChIKeyDPJSAODZHFQYDP-UHFFFAOYSA-N
MW338.18 g/mol
LogP3.54
Rot. Bonds1

About 1-(3,4-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6H-cyclopenta[c]pyrazol-4-one

1-(3,4-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6H-cyclopenta[c]pyrazol-4-one (PubChem CID 168761791) has the molecular formula C13H5F7N2O and a molecular weight of 338.18 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6H-cyclopenta[c]pyrazol-4-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6H-cyclopenta[c]pyrazol-4-one
PubChem CID168761791
Molecular FormulaC13H5F7N2O
Molecular Weight338.18 g/mol
Exact Mass338.03
IUPAC Name1-(3,4-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6H-cyclopenta[c]pyrazol-4-one
SMILESO=C1c2c(C(F)(F)F)nn(-c3ccc(F)c(F)c3)c2CC1(F)F
InChIInChI=1S/C13H5F7N2O/c14-6-2-1-5(3-7(6)15)22-8-4-12(16,17)11(23)9(8)10(21-22)13(18,19)20/h1-3H,4H2
InChIKeyDPJSAODZHFQYDP-UHFFFAOYSA-N
XLogP3.54
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6H-cyclopenta[c]pyrazol-4-one?
The IUPAC name of 1-(3,4-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6H-cyclopenta[c]pyrazol-4-one (CID 168761791) is 1-(3,4-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6H-cyclopenta[c]pyrazol-4-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6H-cyclopenta[c]pyrazol-4-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6H-cyclopenta[c]pyrazol-4-one is O=C1c2c(C(F)(F)F)nn(-c3ccc(F)c(F)c3)c2CC1(F)F.
What is the InChIKey of 1-(3,4-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6H-cyclopenta[c]pyrazol-4-one?
The InChIKey is DPJSAODZHFQYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F7N2O/c14-6-2-1-5(3-7(6)15)22-8-4-12(16,17)11(23)9(8)10(21-22)13(18,19)20/h1-3H,4H2.
What are the key properties of 1-(3,4-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6H-cyclopenta[c]pyrazol-4-one?
1-(3,4-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6H-cyclopenta[c]pyrazol-4-one has a molecular weight of 338.18 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6H-cyclopenta[c]pyrazol-4-one is sourced from PubChem (CID 168761791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).