4-[(3aR,6aR)-3-(2,2-diphenylacetyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile

C26H18N4O3 — CID 6556365

IUPAC4-[(3aR,6aR)-3-(2,2-diphenylacetyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)[C@H]3C(C(=O)C(c4ccccc4)c4ccccc4)=NN[C@H]3C2=O)cc1
InChIInChI=1S/C26H18N4O3/c27-15-16-11-13-19(14-12-16)30-25(32)21-22(28-29-23(21)26(30)33)24(31)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20-21,23,29H/t21-,23+/m0/s1
InChIKeyFQMOLCNZCLNJKB-JTHBVZDNSA-N
MW434.46 g/mol
LogP2.78
Rot. Bonds5

About 4-[(3aR,6aR)-3-(2,2-diphenylacetyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile

4-[(3aR,6aR)-3-(2,2-diphenylacetyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile (PubChem CID 6556365) has the molecular formula C26H18N4O3 and a molecular weight of 434.46 g/mol. Its IUPAC name is 4-[(3aR,6aR)-3-(2,2-diphenylacetyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3aR,6aR)-3-(2,2-diphenylacetyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile
PubChem CID6556365
Molecular FormulaC26H18N4O3
Molecular Weight434.46 g/mol
Exact Mass434.14
IUPAC Name4-[(3aR,6aR)-3-(2,2-diphenylacetyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)[C@H]3C(C(=O)C(c4ccccc4)c4ccccc4)=NN[C@H]3C2=O)cc1
InChIInChI=1S/C26H18N4O3/c27-15-16-11-13-19(14-12-16)30-25(32)21-22(28-29-23(21)26(30)33)24(31)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20-21,23,29H/t21-,23+/m0/s1
InChIKeyFQMOLCNZCLNJKB-JTHBVZDNSA-N
XLogP2.78
TPSA102.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,6aR)-3-(2,2-diphenylacetyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile?
The IUPAC name of 4-[(3aR,6aR)-3-(2,2-diphenylacetyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile (CID 6556365) is 4-[(3aR,6aR)-3-(2,2-diphenylacetyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[(3aR,6aR)-3-(2,2-diphenylacetyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile?
The canonical SMILES for 4-[(3aR,6aR)-3-(2,2-diphenylacetyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile is N#Cc1ccc(N2C(=O)[C@H]3C(C(=O)C(c4ccccc4)c4ccccc4)=NN[C@H]3C2=O)cc1.
What is the InChIKey of 4-[(3aR,6aR)-3-(2,2-diphenylacetyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile?
The InChIKey is FQMOLCNZCLNJKB-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H18N4O3/c27-15-16-11-13-19(14-12-16)30-25(32)21-22(28-29-23(21)26(30)33)24(31)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20-21,23,29H/t21-,23+/m0/s1.
What are the key properties of 4-[(3aR,6aR)-3-(2,2-diphenylacetyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile?
4-[(3aR,6aR)-3-(2,2-diphenylacetyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile has a molecular weight of 434.46 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,6aR)-3-(2,2-diphenylacetyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile is sourced from PubChem (CID 6556365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).