(3R,3aS,6aS)-3-methyl-1,5-diphenyl-3-pyridin-2-yl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-4,6-dione

C23H20N4O2 — CID 134925028

IUPAC(3R,3aS,6aS)-3-methyl-1,5-diphenyl-3-pyridin-2-yl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-4,6-dione
SMILESC[C@@]1(c2ccccn2)NN(c2ccccc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C23H20N4O2/c1-23(18-14-8-9-15-24-18)19-20(27(25-23)17-12-6-3-7-13-17)22(29)26(21(19)28)16-10-4-2-5-11-16/h2-15,19-20,25H,1H3/t19-,20+,23+/m1/s1
InChIKeyKOOOQZVFEBHSAT-QTEQDKRBSA-N
MW384.44 g/mol
LogP2.88
Rot. Bonds3

About (3R,3aS,6aS)-3-methyl-1,5-diphenyl-3-pyridin-2-yl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-4,6-dione

(3R,3aS,6aS)-3-methyl-1,5-diphenyl-3-pyridin-2-yl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 134925028) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is (3R,3aS,6aS)-3-methyl-1,5-diphenyl-3-pyridin-2-yl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aS)-3-methyl-1,5-diphenyl-3-pyridin-2-yl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID134925028
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name(3R,3aS,6aS)-3-methyl-1,5-diphenyl-3-pyridin-2-yl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-4,6-dione
SMILESC[C@@]1(c2ccccn2)NN(c2ccccc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C23H20N4O2/c1-23(18-14-8-9-15-24-18)19-20(27(25-23)17-12-6-3-7-13-17)22(29)26(21(19)28)16-10-4-2-5-11-16/h2-15,19-20,25H,1H3/t19-,20+,23+/m1/s1
InChIKeyKOOOQZVFEBHSAT-QTEQDKRBSA-N
XLogP2.88
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R,3aS,6aS)-3-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 134925582
(3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721737
3',6',6'-trimethyl-3-phenyl-1'-pyridin-2-ylspiro[3-azabicyclo[3.1.0]hexane-6,5'-7H-indazole]-2,4,4'-trione
CID 155979757
10-phenyl-9,9-dipyridin-2-ylacridine
CID 58029185
(3aS,6aR)-2',2',4',4'-tetramethyl-5-phenylspiro[3a,6a-dihydro-1H-thieno[3,4-c]pyrrole-3,3'-cyclobutane]-1',4,6-trione
CID 1207276
(1S,2R,6S,7R)-1,7,8,9,10-pentachloro-10-methyl-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10693680
(1R,2S,6S,7R)-1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11905872
1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 4111172
(1S,2S,8R)-2,3-dimethyl-5-(4-methylphenyl)-10-phenyl-4,5,6,10-tetrazatricyclo[6.3.0.02,6]undec-3-ene-9,11-dione
CID 101124759
(3aS,4R,7S,7aS)-7-methyl-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11903873
(1aR,2aR,5aS,6aS)-1a,6a-dimethyl-4-phenyl-2,2a,5a,6-tetrahydrooxireno[2,3-f]isoindole-3,5-dione
CID 10564037
(1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde
CID 101031686

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-3-methyl-1,5-diphenyl-3-pyridin-2-yl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3R,3aS,6aS)-3-methyl-1,5-diphenyl-3-pyridin-2-yl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-4,6-dione (CID 134925028) is (3R,3aS,6aS)-3-methyl-1,5-diphenyl-3-pyridin-2-yl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aS)-3-methyl-1,5-diphenyl-3-pyridin-2-yl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aS)-3-methyl-1,5-diphenyl-3-pyridin-2-yl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-4,6-dione is C[C@@]1(c2ccccn2)NN(c2ccccc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21.
What is the InChIKey of (3R,3aS,6aS)-3-methyl-1,5-diphenyl-3-pyridin-2-yl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is KOOOQZVFEBHSAT-QTEQDKRBSA-N. The full InChI is InChI=1S/C23H20N4O2/c1-23(18-14-8-9-15-24-18)19-20(27(25-23)17-12-6-3-7-13-17)22(29)26(21(19)28)16-10-4-2-5-11-16/h2-15,19-20,25H,1H3/t19-,20+,23+/m1/s1.
What are the key properties of (3R,3aS,6aS)-3-methyl-1,5-diphenyl-3-pyridin-2-yl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-4,6-dione?
(3R,3aS,6aS)-3-methyl-1,5-diphenyl-3-pyridin-2-yl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 384.44 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-3-methyl-1,5-diphenyl-3-pyridin-2-yl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 134925028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).