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

C17H10Cl2N4O3 — CID 1258457

IUPAC(3aR,6aR)-3-(3,6-dichloropyridine-2-carbonyl)-5-phenyl-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)c1nc(Cl)ccc1Cl
InChIInChI=1S/C17H10Cl2N4O3/c18-9-6-7-10(19)20-12(9)15(24)13-11-14(22-21-13)17(26)23(16(11)25)8-4-2-1-3-5-8/h1-7,11,14,22H/t11-,14+/m0/s1
InChIKeyGZVFZPGZRQTPNH-SMDDNHRTSA-N
MW389.20 g/mol
LogP2.09
Rot. Bonds3

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

(3aR,6aR)-3-(3,6-dichloropyridine-2-carbonyl)-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 1258457) has the molecular formula C17H10Cl2N4O3 and a molecular weight of 389.20 g/mol. Its IUPAC name is (3aR,6aR)-3-(3,6-dichloropyridine-2-carbonyl)-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aR)-3-(3,6-dichloropyridine-2-carbonyl)-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID1258457
Molecular FormulaC17H10Cl2N4O3
Molecular Weight389.20 g/mol
Exact Mass388.01
IUPAC Name(3aR,6aR)-3-(3,6-dichloropyridine-2-carbonyl)-5-phenyl-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)c1nc(Cl)ccc1Cl
InChIInChI=1S/C17H10Cl2N4O3/c18-9-6-7-10(19)20-12(9)15(24)13-11-14(22-21-13)17(26)23(16(11)25)8-4-2-1-3-5-8/h1-7,11,14,22H/t11-,14+/m0/s1
InChIKeyGZVFZPGZRQTPNH-SMDDNHRTSA-N
XLogP2.09
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.20
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aR,6aS)-5-phenyl-3-(pyridine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 1399626
benzyl (3aR,6aR)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7209876
benzyl 5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3157105
3-(2,2-diphenylacetyl)-5-(3-fluorophenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 3270221
(3aR,6aR)-3-(furan-2-carbonyl)-5-(4-methylphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 671476
methyl 5-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3112896
(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
ethyl 5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 2930142
ethyl (3aS,6aR)-5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1107926
ethyl 5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3120144
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

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3-(3,6-dichloropyridine-2-carbonyl)-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3aR,6aR)-3-(3,6-dichloropyridine-2-carbonyl)-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione (CID 1258457) is (3aR,6aR)-3-(3,6-dichloropyridine-2-carbonyl)-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3aR,6aR)-3-(3,6-dichloropyridine-2-carbonyl)-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3aR,6aR)-3-(3,6-dichloropyridine-2-carbonyl)-5-phenyl-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)c1nc(Cl)ccc1Cl.
What is the InChIKey of (3aR,6aR)-3-(3,6-dichloropyridine-2-carbonyl)-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is GZVFZPGZRQTPNH-SMDDNHRTSA-N. The full InChI is InChI=1S/C17H10Cl2N4O3/c18-9-6-7-10(19)20-12(9)15(24)13-11-14(22-21-13)17(26)23(16(11)25)8-4-2-1-3-5-8/h1-7,11,14,22H/t11-,14+/m0/s1.
What are the key properties of (3aR,6aR)-3-(3,6-dichloropyridine-2-carbonyl)-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
(3aR,6aR)-3-(3,6-dichloropyridine-2-carbonyl)-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 389.20 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-(3,6-dichloropyridine-2-carbonyl)-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 1258457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).