5-O-ethyl 4-O-methyl (4S)-2-(4-nitrophenyl)-3,4-dihydropyrazole-4,5-dicarboxylate

C14H15N3O6 — CID 7390179

IUPAC5-O-ethyl 4-O-methyl (4S)-2-(4-nitrophenyl)-3,4-dihydropyrazole-4,5-dicarboxylate
SMILESCCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)C[C@@H]1C(=O)OC
InChIInChI=1S/C14H15N3O6/c1-3-23-14(19)12-11(13(18)22-2)8-16(15-12)9-4-6-10(7-5-9)17(20)21/h4-7,11H,3,8H2,1-2H3/t11-/m0/s1
InChIKeyJQXLJDKWVZODRK-NSHDSACASA-N
MW321.29 g/mol
LogP1.12
Rot. Bonds5

About 5-O-ethyl 4-O-methyl (4S)-2-(4-nitrophenyl)-3,4-dihydropyrazole-4,5-dicarboxylate

5-O-ethyl 4-O-methyl (4S)-2-(4-nitrophenyl)-3,4-dihydropyrazole-4,5-dicarboxylate (PubChem CID 7390179) has the molecular formula C14H15N3O6 and a molecular weight of 321.29 g/mol. Its IUPAC name is 5-O-ethyl 4-O-methyl (4S)-2-(4-nitrophenyl)-3,4-dihydropyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 4-O-methyl (4S)-2-(4-nitrophenyl)-3,4-dihydropyrazole-4,5-dicarboxylate
PubChem CID7390179
Molecular FormulaC14H15N3O6
Molecular Weight321.29 g/mol
Exact Mass321.10
IUPAC Name5-O-ethyl 4-O-methyl (4S)-2-(4-nitrophenyl)-3,4-dihydropyrazole-4,5-dicarboxylate
SMILESCCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)C[C@@H]1C(=O)OC
InChIInChI=1S/C14H15N3O6/c1-3-23-14(19)12-11(13(18)22-2)8-16(15-12)9-4-6-10(7-5-9)17(20)21/h4-7,11H,3,8H2,1-2H3/t11-/m0/s1
InChIKeyJQXLJDKWVZODRK-NSHDSACASA-N
XLogP1.12
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 51.12
H-Bond Donors ≤ 50
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'}

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Related Compounds

ethyl 3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 59667549
methyl 1-(4-nitrophenyl)aziridine-2-carboxylate
CID 11368029
ethyl (3aS,6aR)-6a-methyl-5-(4-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7386300
ethyl (3aR,6aR)-6a-methyl-5-(4-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7386297
ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate
CID 134096704
diethyl 4-[3-methoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11397879
ethyl 5-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3101401
ethyl (3aS,6aS)-5-(4-bromophenyl)-1-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 124530386
ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 2741473
ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 60560429
ethyl 1-(4-nitrophenyl)-2,3-dioxopiperidine-4-carboxylate
CID 156782332
ethyl (3aS,8aR)-1'-(4-nitrophenyl)spiro[3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazole-6,4'-piperidine]-3-carboxylate
CID 7085086

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 4-O-methyl (4S)-2-(4-nitrophenyl)-3,4-dihydropyrazole-4,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 4-O-methyl (4S)-2-(4-nitrophenyl)-3,4-dihydropyrazole-4,5-dicarboxylate (CID 7390179) is 5-O-ethyl 4-O-methyl (4S)-2-(4-nitrophenyl)-3,4-dihydropyrazole-4,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 4-O-methyl (4S)-2-(4-nitrophenyl)-3,4-dihydropyrazole-4,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 4-O-methyl (4S)-2-(4-nitrophenyl)-3,4-dihydropyrazole-4,5-dicarboxylate is CCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)C[C@@H]1C(=O)OC.
What is the InChIKey of 5-O-ethyl 4-O-methyl (4S)-2-(4-nitrophenyl)-3,4-dihydropyrazole-4,5-dicarboxylate?
The InChIKey is JQXLJDKWVZODRK-NSHDSACASA-N. The full InChI is InChI=1S/C14H15N3O6/c1-3-23-14(19)12-11(13(18)22-2)8-16(15-12)9-4-6-10(7-5-9)17(20)21/h4-7,11H,3,8H2,1-2H3/t11-/m0/s1.
What are the key properties of 5-O-ethyl 4-O-methyl (4S)-2-(4-nitrophenyl)-3,4-dihydropyrazole-4,5-dicarboxylate?
5-O-ethyl 4-O-methyl (4S)-2-(4-nitrophenyl)-3,4-dihydropyrazole-4,5-dicarboxylate has a molecular weight of 321.29 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 4-O-methyl (4S)-2-(4-nitrophenyl)-3,4-dihydropyrazole-4,5-dicarboxylate is sourced from PubChem (CID 7390179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).