(3aR,6aS)-5-phenyl-3-(pyridine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione

C17H12N4O3 — CID 1399626

IUPAC(3aR,6aS)-5-phenyl-3-(pyridine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C(C1=NN[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12)c1ccccn1
InChIInChI=1S/C17H12N4O3/c22-15(11-8-4-5-9-18-11)13-12-14(20-19-13)17(24)21(16(12)23)10-6-2-1-3-7-10/h1-9,12,14,20H/t12-,14-/m0/s1
InChIKeyVKGYDRPPMUXVCT-JSGCOSHPSA-N
MW320.31 g/mol
LogP0.78
Rot. Bonds3

About (3aR,6aS)-5-phenyl-3-(pyridine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione

(3aR,6aS)-5-phenyl-3-(pyridine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 1399626) has the molecular formula C17H12N4O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is (3aR,6aS)-5-phenyl-3-(pyridine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-phenyl-3-(pyridine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID1399626
Molecular FormulaC17H12N4O3
Molecular Weight320.31 g/mol
Exact Mass320.09
IUPAC Name(3aR,6aS)-5-phenyl-3-(pyridine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C(C1=NN[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12)c1ccccn1
InChIInChI=1S/C17H12N4O3/c22-15(11-8-4-5-9-18-11)13-12-14(20-19-13)17(24)21(16(12)23)10-6-2-1-3-7-10/h1-9,12,14,20H/t12-,14-/m0/s1
InChIKeyVKGYDRPPMUXVCT-JSGCOSHPSA-N
XLogP0.78
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aR)-3-(furan-2-carbonyl)-5-(4-methylphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 671476
(3aR,6aR)-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 122214515
4-[(3aR,6aR)-3-(2,2-diphenylacetyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile
CID 6556365
benzyl 5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3157105
benzyl (3aR,6aR)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7209876
2-[3-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-3-oxopropyl]isoindole-1,3-dione
CID 12004442
ethyl (3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7079875
(3aS,6aS)-3-(4-fluorobenzoyl)-5-(2-methoxyphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 7421657
methyl (3aR,6aR)-5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6550126
methyl 5-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3112896
methyl (3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7367768
ethyl (3aS,6aS)-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1489839

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-phenyl-3-(pyridine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3aR,6aS)-5-phenyl-3-(pyridine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione (CID 1399626) is (3aR,6aS)-5-phenyl-3-(pyridine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-phenyl-3-(pyridine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-phenyl-3-(pyridine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione is O=C(C1=NN[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12)c1ccccn1.
What is the InChIKey of (3aR,6aS)-5-phenyl-3-(pyridine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is VKGYDRPPMUXVCT-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H12N4O3/c22-15(11-8-4-5-9-18-11)13-12-14(20-19-13)17(24)21(16(12)23)10-6-2-1-3-7-10/h1-9,12,14,20H/t12-,14-/m0/s1.
What are the key properties of (3aR,6aS)-5-phenyl-3-(pyridine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
(3aR,6aS)-5-phenyl-3-(pyridine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 320.31 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-phenyl-3-(pyridine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 1399626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).