(3S,3aS,6aR)-1-benzyl-3-(4-nitrophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione

C18H16N4O4 — CID 6554558

IUPAC(3S,3aS,6aR)-1-benzyl-3-(4-nitrophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C1NC(=O)[C@H]2[C@@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)NN2Cc1ccccc1
InChIInChI=1S/C18H16N4O4/c23-17-14-15(12-6-8-13(9-7-12)22(25)26)20-21(16(14)18(24)19-17)10-11-4-2-1-3-5-11/h1-9,14-16,20H,10H2,(H,19,23,24)/t14-,15+,16+/m0/s1
InChIKeyBXRVAWQWSBMDNP-ARFHVFGLSA-N
MW352.35 g/mol
LogP1.30
Rot. Bonds4

About (3S,3aS,6aR)-1-benzyl-3-(4-nitrophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione

(3S,3aS,6aR)-1-benzyl-3-(4-nitrophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 6554558) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is (3S,3aS,6aR)-1-benzyl-3-(4-nitrophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aR)-1-benzyl-3-(4-nitrophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID6554558
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name(3S,3aS,6aR)-1-benzyl-3-(4-nitrophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C1NC(=O)[C@H]2[C@@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)NN2Cc1ccccc1
InChIInChI=1S/C18H16N4O4/c23-17-14-15(12-6-8-13(9-7-12)22(25)26)20-21(16(14)18(24)19-17)10-11-4-2-1-3-5-11/h1-9,14-16,20H,10H2,(H,19,23,24)/t14-,15+,16+/m0/s1
InChIKeyBXRVAWQWSBMDNP-ARFHVFGLSA-N
XLogP1.30
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R,3aR,6aS)-1-benzyl-3-(4-chlorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 6594234
(3R,3aR,6aS)-1-benzyl-3-(2-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 6594802
1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine
CID 1039680
(3S,3aS,6aS)-1-benzyl-5-ethyl-3-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 11893047
1-benzyl-2-(4-nitrophenyl)aziridine
CID 11368817
6-(4-nitrophenyl)-5-phenylmethoxycarbonyltetrazinane-2-carboxylic acid
CID 175118166
6-(4-nitrophenyl)-2,4-diphenyl-1,2,4,5-tetrazinan-3-one
CID 10384845
1-(4-bromophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3669437
(3S,3aS,6aS)-1-benzyl-5-cyclohexyl-3-(4-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 99803975
(1S,5R)-6-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 135285970
3-benzyl-5-(4-fluorophenyl)-1-(4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 46246371
1-benzyl-2-(4-methoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine
CID 101217629

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-1-benzyl-3-(4-nitrophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3S,3aS,6aR)-1-benzyl-3-(4-nitrophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 6554558) is (3S,3aS,6aR)-1-benzyl-3-(4-nitrophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aR)-1-benzyl-3-(4-nitrophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aR)-1-benzyl-3-(4-nitrophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is O=C1NC(=O)[C@H]2[C@@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)NN2Cc1ccccc1.
What is the InChIKey of (3S,3aS,6aR)-1-benzyl-3-(4-nitrophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is BXRVAWQWSBMDNP-ARFHVFGLSA-N. The full InChI is InChI=1S/C18H16N4O4/c23-17-14-15(12-6-8-13(9-7-12)22(25)26)20-21(16(14)18(24)19-17)10-11-4-2-1-3-5-11/h1-9,14-16,20H,10H2,(H,19,23,24)/t14-,15+,16+/m0/s1.
What are the key properties of (3S,3aS,6aR)-1-benzyl-3-(4-nitrophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
(3S,3aS,6aR)-1-benzyl-3-(4-nitrophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 352.35 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-1-benzyl-3-(4-nitrophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 6554558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).