ethyl 1-(3-chlorophenyl)-4,6-dioxo-5-phenyl-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

C20H16ClN3O4 — CID 4243977

IUPACethyl 1-(3-chlorophenyl)-4,6-dioxo-5-phenyl-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=C2C(=O)N(c3ccccc3)C(=O)C2N(c2cccc(Cl)c2)N1
InChIInChI=1S/C20H16ClN3O4/c1-2-28-20(27)16-15-17(24(22-16)14-10-6-7-12(21)11-14)19(26)23(18(15)25)13-8-4-3-5-9-13/h3-11,17,22H,2H2,1H3
InChIKeyPKUKUVDKFLDKSG-UHFFFAOYSA-N
MW397.82 g/mol
LogP2.42
Rot. Bonds4

About ethyl 1-(3-chlorophenyl)-4,6-dioxo-5-phenyl-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

ethyl 1-(3-chlorophenyl)-4,6-dioxo-5-phenyl-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 4243977) has the molecular formula C20H16ClN3O4 and a molecular weight of 397.82 g/mol. Its IUPAC name is ethyl 1-(3-chlorophenyl)-4,6-dioxo-5-phenyl-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chlorophenyl)-4,6-dioxo-5-phenyl-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID4243977
Molecular FormulaC20H16ClN3O4
Molecular Weight397.82 g/mol
Exact Mass397.08
IUPAC Nameethyl 1-(3-chlorophenyl)-4,6-dioxo-5-phenyl-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=C2C(=O)N(c3ccccc3)C(=O)C2N(c2cccc(Cl)c2)N1
InChIInChI=1S/C20H16ClN3O4/c1-2-28-20(27)16-15-17(24(22-16)14-10-6-7-12(21)11-14)19(26)23(18(15)25)13-8-4-3-5-9-13/h3-11,17,22H,2H2,1H3
InChIKeyPKUKUVDKFLDKSG-UHFFFAOYSA-N
XLogP2.42
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chlorophenyl)-4,6-dioxo-5-phenyl-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(3-chlorophenyl)-4,6-dioxo-5-phenyl-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 4243977) is ethyl 1-(3-chlorophenyl)-4,6-dioxo-5-phenyl-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-chlorophenyl)-4,6-dioxo-5-phenyl-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(3-chlorophenyl)-4,6-dioxo-5-phenyl-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)C1=C2C(=O)N(c3ccccc3)C(=O)C2N(c2cccc(Cl)c2)N1.
What is the InChIKey of ethyl 1-(3-chlorophenyl)-4,6-dioxo-5-phenyl-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is PKUKUVDKFLDKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4/c1-2-28-20(27)16-15-17(24(22-16)14-10-6-7-12(21)11-14)19(26)23(18(15)25)13-8-4-3-5-9-13/h3-11,17,22H,2H2,1H3.
What are the key properties of ethyl 1-(3-chlorophenyl)-4,6-dioxo-5-phenyl-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
ethyl 1-(3-chlorophenyl)-4,6-dioxo-5-phenyl-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 397.82 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chlorophenyl)-4,6-dioxo-5-phenyl-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 4243977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).