(3aS,6aR)-1-benzyl-3-[4-(dimethylamino)phenyl]-5-methyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

C21H22N4O2 — CID 98116705

IUPAC(3aS,6aR)-1-benzyl-3-[4-(dimethylamino)phenyl]-5-methyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCN1C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NN(Cc3ccccc3)[C@H]2C1=O
InChIInChI=1S/C21H22N4O2/c1-23(2)16-11-9-15(10-12-16)18-17-19(21(27)24(3)20(17)26)25(22-18)13-14-7-5-4-6-8-14/h4-12,17,19H,13H2,1-3H3/t17-,19-/m1/s1
InChIKeyQXNNOGSBWVQXDF-IEBWSBKVSA-N
MW362.43 g/mol
LogP1.96
Rot. Bonds4

About (3aS,6aR)-1-benzyl-3-[4-(dimethylamino)phenyl]-5-methyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

(3aS,6aR)-1-benzyl-3-[4-(dimethylamino)phenyl]-5-methyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 98116705) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is (3aS,6aR)-1-benzyl-3-[4-(dimethylamino)phenyl]-5-methyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-1-benzyl-3-[4-(dimethylamino)phenyl]-5-methyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID98116705
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name(3aS,6aR)-1-benzyl-3-[4-(dimethylamino)phenyl]-5-methyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCN1C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NN(Cc3ccccc3)[C@H]2C1=O
InChIInChI=1S/C21H22N4O2/c1-23(2)16-11-9-15(10-12-16)18-17-19(21(27)24(3)20(17)26)25(22-18)13-14-7-5-4-6-8-14/h4-12,17,19H,13H2,1-3H3/t17-,19-/m1/s1
InChIKeyQXNNOGSBWVQXDF-IEBWSBKVSA-N
XLogP1.96
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 988032
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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1-benzyl-3-[4-(dimethylamino)phenyl]-5-methyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3aS,6aR)-1-benzyl-3-[4-(dimethylamino)phenyl]-5-methyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 98116705) is (3aS,6aR)-1-benzyl-3-[4-(dimethylamino)phenyl]-5-methyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-1-benzyl-3-[4-(dimethylamino)phenyl]-5-methyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3aS,6aR)-1-benzyl-3-[4-(dimethylamino)phenyl]-5-methyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is CN1C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NN(Cc3ccccc3)[C@H]2C1=O.
What is the InChIKey of (3aS,6aR)-1-benzyl-3-[4-(dimethylamino)phenyl]-5-methyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is QXNNOGSBWVQXDF-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-23(2)16-11-9-15(10-12-16)18-17-19(21(27)24(3)20(17)26)25(22-18)13-14-7-5-4-6-8-14/h4-12,17,19H,13H2,1-3H3/t17-,19-/m1/s1.
What are the key properties of (3aS,6aR)-1-benzyl-3-[4-(dimethylamino)phenyl]-5-methyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
(3aS,6aR)-1-benzyl-3-[4-(dimethylamino)phenyl]-5-methyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 362.43 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1-benzyl-3-[4-(dimethylamino)phenyl]-5-methyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 98116705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).