5-benzyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione

C13H10F3N3O2 — CID 102491406

IUPAC5-benzyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C1C2N=NC(C(F)(F)F)C2C(=O)N1Cc1ccccc1
InChIInChI=1S/C13H10F3N3O2/c14-13(15,16)10-8-9(17-18-10)12(21)19(11(8)20)6-7-4-2-1-3-5-7/h1-5,8-10H,6H2
InChIKeyZIJICMWFTFYZHN-UHFFFAOYSA-N
MW297.24 g/mol
LogP1.94
Rot. Bonds2

About 5-benzyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione

5-benzyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 102491406) has the molecular formula C13H10F3N3O2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 5-benzyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name5-benzyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID102491406
Molecular FormulaC13H10F3N3O2
Molecular Weight297.24 g/mol
Exact Mass297.07
IUPAC Name5-benzyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C1C2N=NC(C(F)(F)F)C2C(=O)N1Cc1ccccc1
InChIInChI=1S/C13H10F3N3O2/c14-13(15,16)10-8-9(17-18-10)12(21)19(11(8)20)6-7-4-2-1-3-5-7/h1-5,8-10H,6H2
InChIKeyZIJICMWFTFYZHN-UHFFFAOYSA-N
XLogP1.94
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of 5-benzyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione (CID 102491406) is 5-benzyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for 5-benzyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for 5-benzyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione is O=C1C2N=NC(C(F)(F)F)C2C(=O)N1Cc1ccccc1.
What is the InChIKey of 5-benzyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is ZIJICMWFTFYZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2/c14-13(15,16)10-8-9(17-18-10)12(21)19(11(8)20)6-7-4-2-1-3-5-7/h1-5,8-10H,6H2.
What are the key properties of 5-benzyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione?
5-benzyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 297.24 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 102491406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).