5-benzyl-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C20H22N4O2 — CID 163349344

IUPAC5-benzyl-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1C2CN(Cc3n[nH]c4c3CCC4)CC2C(=O)N1Cc1ccccc1
InChIInChI=1S/C20H22N4O2/c25-19-15-10-23(12-18-14-7-4-8-17(14)21-22-18)11-16(15)20(26)24(19)9-13-5-2-1-3-6-13/h1-3,5-6,15-16H,4,7-12H2,(H,21,22)
InChIKeyAOGXOIJSDXJEBB-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.52
Rot. Bonds4

About 5-benzyl-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

5-benzyl-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 163349344) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 5-benzyl-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name5-benzyl-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID163349344
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name5-benzyl-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1C2CN(Cc3n[nH]c4c3CCC4)CC2C(=O)N1Cc1ccccc1
InChIInChI=1S/C20H22N4O2/c25-19-15-10-23(12-18-14-7-4-8-17(14)21-22-18)11-16(15)20(26)24(19)9-13-5-2-1-3-6-13/h1-3,5-6,15-16H,4,7-12H2,(H,21,22)
InChIKeyAOGXOIJSDXJEBB-UHFFFAOYSA-N
XLogP1.52
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 50955964
(3aS,6aR)-2-benzyl-5-[[(2R)-oxolan-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 126422720
2-(4-benzylmorpholin-2-yl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide
CID 118769797
(3aS,6aR)-2-benzyl-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916070
5-benzyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
CID 177172129
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 70759840
3-[(3-pyrazol-1-ylpyrrolidin-1-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole
CID 126946602
(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 795274
(3aR,6aS)-2-benzyl-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 98573688
(3S)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidine-3-sulfonamide
CID 166315046
3-[[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole
CID 126892078
6-pyridin-4-yl-2-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126929813

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 5-benzyl-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 163349344) is 5-benzyl-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 5-benzyl-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 5-benzyl-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is O=C1C2CN(Cc3n[nH]c4c3CCC4)CC2C(=O)N1Cc1ccccc1.
What is the InChIKey of 5-benzyl-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is AOGXOIJSDXJEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c25-19-15-10-23(12-18-14-7-4-8-17(14)21-22-18)11-16(15)20(26)24(19)9-13-5-2-1-3-6-13/h1-3,5-6,15-16H,4,7-12H2,(H,21,22).
What are the key properties of 5-benzyl-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
5-benzyl-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 350.42 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 163349344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).