[4-[(3aS,6aR)-3-(4-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl] acetate

C26H21N3O5 — CID 98451615

IUPAC[4-[(3aS,6aR)-3-(4-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl] acetate
SMILESCOc1ccc(C2=NN(c3ccccc3)[C@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]23)cc1
InChIInChI=1S/C26H21N3O5/c1-16(30)34-21-14-10-18(11-15-21)28-25(31)22-23(17-8-12-20(33-2)13-9-17)27-29(24(22)26(28)32)19-6-4-3-5-7-19/h3-15,22,24H,1-2H3/t22-,24-/m1/s1
InChIKeyUYUXISBWODJUMD-ISKFKSNPSA-N
MW455.47 g/mol
LogP3.40
Rot. Bonds5

About [4-[(3aS,6aR)-3-(4-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl] acetate

[4-[(3aS,6aR)-3-(4-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl] acetate (PubChem CID 98451615) has the molecular formula C26H21N3O5 and a molecular weight of 455.47 g/mol. Its IUPAC name is [4-[(3aS,6aR)-3-(4-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3aS,6aR)-3-(4-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl] acetate
PubChem CID98451615
Molecular FormulaC26H21N3O5
Molecular Weight455.47 g/mol
Exact Mass455.15
IUPAC Name[4-[(3aS,6aR)-3-(4-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl] acetate
SMILESCOc1ccc(C2=NN(c3ccccc3)[C@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]23)cc1
InChIInChI=1S/C26H21N3O5/c1-16(30)34-21-14-10-18(11-15-21)28-25(31)22-23(17-8-12-20(33-2)13-9-17)27-29(24(22)26(28)32)19-6-4-3-5-7-19/h3-15,22,24H,1-2H3/t22-,24-/m1/s1
InChIKeyUYUXISBWODJUMD-ISKFKSNPSA-N
XLogP3.40
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aR)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98199275
(3aS,6aR)-3-acetyl-5-(4-methoxyphenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 6976258
(3aR,6aR)-3-(4-nitrophenyl)-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98459329
(3aS,6aR)-5-naphthalen-2-yl-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98454414
(3aR,6aR)-3-acetyl-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 6542722
(3aR,6aR)-3-(4-bromophenyl)-5-(3,5-dichlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 124553831
(3aS,6aS)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98154380
[4-[(1S,2R,6S,7S,8S,12S)-5-(4-methoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
CID 51666111
(4-methoxyphenyl)-[(3R,4S)-2,3,5-triphenyl-3,4-dihydropyrazol-4-yl]methanone
CID 15197840
(3aR,6aR)-5-(2,5-dichlorophenyl)-3-(4-methoxybenzoyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 7056257
[4-[(1S,11S,12S,16S)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate
CID 41020490
ethyl (3aR,6aR)-1-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 51522266

Frequently Asked Questions

What is the IUPAC name of [4-[(3aS,6aR)-3-(4-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl] acetate?
The IUPAC name of [4-[(3aS,6aR)-3-(4-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl] acetate (CID 98451615) is [4-[(3aS,6aR)-3-(4-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3aS,6aR)-3-(4-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl] acetate?
The canonical SMILES for [4-[(3aS,6aR)-3-(4-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl] acetate is COc1ccc(C2=NN(c3ccccc3)[C@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]23)cc1.
What is the InChIKey of [4-[(3aS,6aR)-3-(4-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl] acetate?
The InChIKey is UYUXISBWODJUMD-ISKFKSNPSA-N. The full InChI is InChI=1S/C26H21N3O5/c1-16(30)34-21-14-10-18(11-15-21)28-25(31)22-23(17-8-12-20(33-2)13-9-17)27-29(24(22)26(28)32)19-6-4-3-5-7-19/h3-15,22,24H,1-2H3/t22-,24-/m1/s1.
What are the key properties of [4-[(3aS,6aR)-3-(4-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl] acetate?
[4-[(3aS,6aR)-3-(4-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl] acetate has a molecular weight of 455.47 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3aS,6aR)-3-(4-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl] acetate is sourced from PubChem (CID 98451615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).