ethyl (3aS,6aR)-5-(2-methyl-5-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate

C15H14N4O6 — CID 892971

IUPACethyl (3aS,6aR)-5-(2-methyl-5-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN[C@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@H]12
InChIInChI=1S/C15H14N4O6/c1-3-25-15(22)12-10-11(16-17-12)14(21)18(13(10)20)9-6-8(19(23)24)5-4-7(9)2/h4-6,10-11,16H,3H2,1-2H3/t10-,11+/m0/s1
InChIKeyOWQOAHQMXWIAFZ-WDEREUQCSA-N
MW346.30 g/mol
LogP0.28
Rot. Bonds4

About ethyl (3aS,6aR)-5-(2-methyl-5-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate

ethyl (3aS,6aR)-5-(2-methyl-5-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 892971) has the molecular formula C15H14N4O6 and a molecular weight of 346.30 g/mol. Its IUPAC name is ethyl (3aS,6aR)-5-(2-methyl-5-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6aR)-5-(2-methyl-5-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID892971
Molecular FormulaC15H14N4O6
Molecular Weight346.30 g/mol
Exact Mass346.09
IUPAC Nameethyl (3aS,6aR)-5-(2-methyl-5-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN[C@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@H]12
InChIInChI=1S/C15H14N4O6/c1-3-25-15(22)12-10-11(16-17-12)14(21)18(13(10)20)9-6-8(19(23)24)5-4-7(9)2/h4-6,10-11,16H,3H2,1-2H3/t10-,11+/m0/s1
InChIKeyOWQOAHQMXWIAFZ-WDEREUQCSA-N
XLogP0.28
TPSA131.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

methyl (3aS,6aS)-5-(2-methyl-5-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7099758
ethyl 5-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3101401
ethyl (3aS,6aR)-5-(2-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7218922
ethyl 5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 2930142
ethyl (3aR,6aR)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6546559
ethyl (3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7079875
ethyl (3aS,6aS)-5-(5-chloro-2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7258888
methyl (3aR,6aS)-5-(5-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 805288
ethyl (3aS,6aR)-5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1107926
ethyl 5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3120144
ethyl (3aS,6aS)-5-ethyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7258900
methyl (3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7367768

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6aR)-5-(2-methyl-5-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl (3aS,6aR)-5-(2-methyl-5-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 892971) is ethyl (3aS,6aR)-5-(2-methyl-5-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl (3aS,6aR)-5-(2-methyl-5-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl (3aS,6aR)-5-(2-methyl-5-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)C1=NN[C@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@H]12.
What is the InChIKey of ethyl (3aS,6aR)-5-(2-methyl-5-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is OWQOAHQMXWIAFZ-WDEREUQCSA-N. The full InChI is InChI=1S/C15H14N4O6/c1-3-25-15(22)12-10-11(16-17-12)14(21)18(13(10)20)9-6-8(19(23)24)5-4-7(9)2/h4-6,10-11,16H,3H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of ethyl (3aS,6aR)-5-(2-methyl-5-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
ethyl (3aS,6aR)-5-(2-methyl-5-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 346.30 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6aR)-5-(2-methyl-5-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 892971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).