3,4-diphenyl-5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C24H16F3N3O — CID 3122199

IUPAC3,4-diphenyl-5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3)c2C(c2ccccc2)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H16F3N3O/c25-24(26,27)17-12-7-13-18(14-17)30-22(16-10-5-2-6-11-16)19-20(15-8-3-1-4-9-15)28-29-21(19)23(30)31/h1-14,22H,(H,28,29)
InChIKeyQGVMZODZFSNDHL-UHFFFAOYSA-N
MW419.41 g/mol
LogP5.85
Rot. Bonds3

About 3,4-diphenyl-5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3,4-diphenyl-5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 3122199) has the molecular formula C24H16F3N3O and a molecular weight of 419.41 g/mol. Its IUPAC name is 3,4-diphenyl-5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3,4-diphenyl-5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID3122199
Molecular FormulaC24H16F3N3O
Molecular Weight419.41 g/mol
Exact Mass419.12
IUPAC Name3,4-diphenyl-5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3)c2C(c2ccccc2)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H16F3N3O/c25-24(26,27)17-12-7-13-18(14-17)30-22(16-10-5-2-6-11-16)19-20(15-8-3-1-4-9-15)28-29-21(19)23(30)31/h1-14,22H,(H,28,29)
InChIKeyQGVMZODZFSNDHL-UHFFFAOYSA-N
XLogP5.85
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.41
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-diphenyl-5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3,4-diphenyl-5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 3122199) is 3,4-diphenyl-5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3,4-diphenyl-5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3,4-diphenyl-5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3ccccc3)c2C(c2ccccc2)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3,4-diphenyl-5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is QGVMZODZFSNDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O/c25-24(26,27)17-12-7-13-18(14-17)30-22(16-10-5-2-6-11-16)19-20(15-8-3-1-4-9-15)28-29-21(19)23(30)31/h1-14,22H,(H,28,29).
What are the key properties of 3,4-diphenyl-5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3,4-diphenyl-5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 419.41 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diphenyl-5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 3122199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).