ethyl (3aS,6aS)-1,5-bis(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

C22H21N3O6 — CID 1418191

IUPACethyl (3aS,6aS)-1,5-bis(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2OC)[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@H]12
InChIInChI=1S/C22H21N3O6/c1-4-31-22(28)18-17-19(25(23-18)14-10-6-8-12-16(14)30-3)21(27)24(20(17)26)13-9-5-7-11-15(13)29-2/h5-12,17,19H,4H2,1-3H3/t17-,19+/m1/s1
InChIKeyQVJBNCUQBNXYME-MJGOQNOKSA-N
MW423.43 g/mol
LogP2.00
Rot. Bonds6

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

ethyl (3aS,6aS)-1,5-bis(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 1418191) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is ethyl (3aS,6aS)-1,5-bis(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6aS)-1,5-bis(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID1418191
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Nameethyl (3aS,6aS)-1,5-bis(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2OC)[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@H]12
InChIInChI=1S/C22H21N3O6/c1-4-31-22(28)18-17-19(25(23-18)14-10-6-8-12-16(14)30-3)21(27)24(20(17)26)13-9-5-7-11-15(13)29-2/h5-12,17,19H,4H2,1-3H3/t17-,19+/m1/s1
InChIKeyQVJBNCUQBNXYME-MJGOQNOKSA-N
XLogP2.00
TPSA97.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3aS,6aR)-1,5-bis(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1418190
ethyl (3aS,6aS)-5-(2-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1421284
methyl (3aR,6aS)-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7167313
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
1,5-bis(2-methoxyphenyl)-4,6-dioxo-N-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxamide
CID 3793116
ethyl 5-(2-chlorophenyl)-1-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 4679722
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
ethyl (3aS,6aR)-1-(3-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1121344
ethyl (3aR,6aR)-1-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 51522266
ethyl (3aR,6aR)-1-(4-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7392048
ethyl (3aS,6aR)-5-(3-chlorophenyl)-1-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 27845583

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6aS)-1,5-bis(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl (3aS,6aS)-1,5-bis(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 1418191) is ethyl (3aS,6aS)-1,5-bis(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl (3aS,6aS)-1,5-bis(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl (3aS,6aS)-1,5-bis(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)C1=NN(c2ccccc2OC)[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@H]12.
What is the InChIKey of ethyl (3aS,6aS)-1,5-bis(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is QVJBNCUQBNXYME-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-4-31-22(28)18-17-19(25(23-18)14-10-6-8-12-16(14)30-3)21(27)24(20(17)26)13-9-5-7-11-15(13)29-2/h5-12,17,19H,4H2,1-3H3/t17-,19+/m1/s1.
What are the key properties of ethyl (3aS,6aS)-1,5-bis(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
ethyl (3aS,6aS)-1,5-bis(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 423.43 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6aS)-1,5-bis(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 1418191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).