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

C14H12N4O7 — CID 98066927

IUPACmethyl (3aS,6aS)-5-(4-methoxy-2-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN[C@@H]2C(=O)N(c3ccc(OC)cc3[N+](=O)[O-])C(=O)[C@H]12
InChIInChI=1S/C14H12N4O7/c1-24-6-3-4-7(8(5-6)18(22)23)17-12(19)9-10(13(17)20)15-16-11(9)14(21)25-2/h3-5,9-10,15H,1-2H3/t9-,10-/m0/s1
InChIKeySOOULXXOYSGMCC-UWVGGRQHSA-N
MW348.27 g/mol
LogP-0.41
Rot. Bonds4

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

methyl (3aS,6aS)-5-(4-methoxy-2-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 98066927) has the molecular formula C14H12N4O7 and a molecular weight of 348.27 g/mol. Its IUPAC name is methyl (3aS,6aS)-5-(4-methoxy-2-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS)-5-(4-methoxy-2-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID98066927
Molecular FormulaC14H12N4O7
Molecular Weight348.27 g/mol
Exact Mass348.07
IUPAC Namemethyl (3aS,6aS)-5-(4-methoxy-2-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN[C@@H]2C(=O)N(c3ccc(OC)cc3[N+](=O)[O-])C(=O)[C@H]12
InChIInChI=1S/C14H12N4O7/c1-24-6-3-4-7(8(5-6)18(22)23)17-12(19)9-10(13(17)20)15-16-11(9)14(21)25-2/h3-5,9-10,15H,1-2H3/t9-,10-/m0/s1
InChIKeySOOULXXOYSGMCC-UWVGGRQHSA-N
XLogP-0.41
TPSA140.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 (3aS,6aR)-5-(2-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7218922
(1S,2R,6R,7S)-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99720177
17-(4-methoxy-2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3136626
(1S,2R,6S,7S)-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99720176
(1S,2S,6S,7S)-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99720175
(15R,19R)-17-(4-methoxy-2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40653466
(1R,2R,6S,7R)-4-(4-methoxy-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98198603
(3aS,4R,7R,7aR)-2-(4-methoxy-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99733058
(1S,2R,6R,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124558588
(15R,19R)-17-(4-methoxy-2-nitrophenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 41065875
2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7070856

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aS)-5-(4-methoxy-2-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of methyl (3aS,6aS)-5-(4-methoxy-2-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 98066927) is methyl (3aS,6aS)-5-(4-methoxy-2-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl (3aS,6aS)-5-(4-methoxy-2-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl (3aS,6aS)-5-(4-methoxy-2-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=NN[C@@H]2C(=O)N(c3ccc(OC)cc3[N+](=O)[O-])C(=O)[C@H]12.
What is the InChIKey of methyl (3aS,6aS)-5-(4-methoxy-2-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is SOOULXXOYSGMCC-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H12N4O7/c1-24-6-3-4-7(8(5-6)18(22)23)17-12(19)9-10(13(17)20)15-16-11(9)14(21)25-2/h3-5,9-10,15H,1-2H3/t9-,10-/m0/s1.
What are the key properties of methyl (3aS,6aS)-5-(4-methoxy-2-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
methyl (3aS,6aS)-5-(4-methoxy-2-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 348.27 g/mol, XLogP of -0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aS)-5-(4-methoxy-2-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 98066927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).