ethyl 4-[(3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate

C27H24N4O7 — CID 7173221

IUPACethyl 4-[(3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(=O)C1=NO[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12
InChIInChI=1S/C27H24N4O7/c1-5-37-27(35)22-19(15(3)31(28-22)17-8-6-14(2)7-9-17)23(32)21-20-24(38-29-21)26(34)30(25(20)33)16-10-12-18(36-4)13-11-16/h6-13,20,24H,5H2,1-4H3/t20-,24+/m0/s1
InChIKeyFVVAQUCXNHYOMY-GBXCKJPGSA-N
MW516.51 g/mol
LogP2.80
Rot. Bonds7

About ethyl 4-[(3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate

ethyl 4-[(3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate (PubChem CID 7173221) has the molecular formula C27H24N4O7 and a molecular weight of 516.51 g/mol. Its IUPAC name is ethyl 4-[(3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate
PubChem CID7173221
Molecular FormulaC27H24N4O7
Molecular Weight516.51 g/mol
Exact Mass516.16
IUPAC Nameethyl 4-[(3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(=O)C1=NO[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12
InChIInChI=1S/C27H24N4O7/c1-5-37-27(35)22-19(15(3)31(28-22)17-8-6-14(2)7-9-17)23(32)21-20-24(38-29-21)26(34)30(25(20)33)16-10-12-18(36-4)13-11-16/h6-13,20,24H,5H2,1-4H3/t20-,24+/m0/s1
InChIKeyFVVAQUCXNHYOMY-GBXCKJPGSA-N
XLogP2.80
TPSA129.39 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 4-[(3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[(3aR,6aR)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate
CID 7056251
ethyl 4-[(3aR,6aS)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate
CID 7056091
5-(4-methoxyphenyl)-3-(4-methylbenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2753837
ethyl 4-[(3aS,6aR)-1-(4-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate
CID 7173593
ethyl (3aR,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate
CID 944052
ethyl (3aS,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate
CID 6546690
(3aR,6aR)-5-(4-fluorophenyl)-3-(4-methoxybenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7056052
5-(4-hydroxyphenyl)-3-(4-methylbenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2753537
4-[(3aS,6aS)-3-(4-methylbenzoyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
CID 7056236
(3aR,6aR)-5-(4-fluorophenyl)-3-(4-methylbenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7056181
ethyl 5-methyl-1-(4-methylphenyl)-4-[(4-methylphenyl)carbamoyl]pyrazole-3-carboxylate
CID 134090109
(3aR,6aS)-5-(4-methylphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51397387

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[(3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate (CID 7173221) is ethyl 4-[(3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[(3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(=O)C1=NO[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12.
What is the InChIKey of ethyl 4-[(3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate?
The InChIKey is FVVAQUCXNHYOMY-GBXCKJPGSA-N. The full InChI is InChI=1S/C27H24N4O7/c1-5-37-27(35)22-19(15(3)31(28-22)17-8-6-14(2)7-9-17)23(32)21-20-24(38-29-21)26(34)30(25(20)33)16-10-12-18(36-4)13-11-16/h6-13,20,24H,5H2,1-4H3/t20-,24+/m0/s1.
What are the key properties of ethyl 4-[(3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate?
ethyl 4-[(3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate has a molecular weight of 516.51 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 7173221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).