(3aS,6aS)-3-acetyl-5-(3-chloro-2-methylphenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

C20H15ClN4O5 — CID 124530356

IUPAC(3aS,6aS)-3-acetyl-5-(3-chloro-2-methylphenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]12
InChIInChI=1S/C20H15ClN4O5/c1-10-14(21)7-4-8-15(10)23-19(27)16-17(11(2)26)22-24(18(16)20(23)28)12-5-3-6-13(9-12)25(29)30/h3-9,16,18H,1-2H3/t16-,18+/m1/s1
InChIKeyPNECACSGKDMMOY-AEFFLSMTSA-N
MW426.82 g/mol
LogP2.88
Rot. Bonds4

About (3aS,6aS)-3-acetyl-5-(3-chloro-2-methylphenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

(3aS,6aS)-3-acetyl-5-(3-chloro-2-methylphenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 124530356) has the molecular formula C20H15ClN4O5 and a molecular weight of 426.82 g/mol. Its IUPAC name is (3aS,6aS)-3-acetyl-5-(3-chloro-2-methylphenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-3-acetyl-5-(3-chloro-2-methylphenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID124530356
Molecular FormulaC20H15ClN4O5
Molecular Weight426.82 g/mol
Exact Mass426.07
IUPAC Name(3aS,6aS)-3-acetyl-5-(3-chloro-2-methylphenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]12
InChIInChI=1S/C20H15ClN4O5/c1-10-14(21)7-4-8-15(10)23-19(27)16-17(11(2)26)22-24(18(16)20(23)28)12-5-3-6-13(9-12)25(29)30/h3-9,16,18H,1-2H3/t16-,18+/m1/s1
InChIKeyPNECACSGKDMMOY-AEFFLSMTSA-N
XLogP2.88
TPSA113.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.82
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(3aR,6aR)-3-acetyl-5-(3-chloro-2-methylphenyl)-1-(3-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 124530375
(3aR,6aR)-3-acetyl-5-(4-bromophenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 124530354
(3aS,6aR)-3-acetyl-1-(3-chloro-2-methylphenyl)-5-(3-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 27802262
methyl 5-(3-chloro-2-methylphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 4238477
(3aS,6aR)-3-acetyl-5-(2-chlorophenyl)-1-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 1036819
3-acetyl-1-(4-bromophenyl)-5-(2-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 4226314
ethyl (3aR,6aR)-5-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 124530384
ethyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 40955209
(3aR,6aR)-3-acetyl-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 6542722
methyl (3aS,6aR)-5-(3-chloro-2-methylphenyl)-1-(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 27792254
(3aS,6aS)-5-(2-chlorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98135081
methyl (3aR,6aR)-5-(3-nitrophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 41019720

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-acetyl-5-(3-chloro-2-methylphenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3aS,6aS)-3-acetyl-5-(3-chloro-2-methylphenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 124530356) is (3aS,6aS)-3-acetyl-5-(3-chloro-2-methylphenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-3-acetyl-5-(3-chloro-2-methylphenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-3-acetyl-5-(3-chloro-2-methylphenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is CC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]12.
What is the InChIKey of (3aS,6aS)-3-acetyl-5-(3-chloro-2-methylphenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is PNECACSGKDMMOY-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H15ClN4O5/c1-10-14(21)7-4-8-15(10)23-19(27)16-17(11(2)26)22-24(18(16)20(23)28)12-5-3-6-13(9-12)25(29)30/h3-9,16,18H,1-2H3/t16-,18+/m1/s1.
What are the key properties of (3aS,6aS)-3-acetyl-5-(3-chloro-2-methylphenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
(3aS,6aS)-3-acetyl-5-(3-chloro-2-methylphenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 426.82 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-acetyl-5-(3-chloro-2-methylphenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 124530356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).