3-O-methyl 1-O,2-O-bis[(4-nitrophenyl)methyl] 4-oxopyrazolidine-1,2,3-tricarboxylate

C21H18N4O11 — CID 139760212

IUPAC3-O-methyl 1-O,2-O-bis[(4-nitrophenyl)methyl] 4-oxopyrazolidine-1,2,3-tricarboxylate
SMILESCOC(=O)C1C(=O)CN(C(=O)OCc2ccc([N+](=O)[O-])cc2)N1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18N4O11/c1-34-19(27)18-17(26)10-22(20(28)35-11-13-2-6-15(7-3-13)24(30)31)23(18)21(29)36-12-14-4-8-16(9-5-14)25(32)33/h2-9,18H,10-12H2,1H3
InChIKeyBZNHAYYDECVQGN-UHFFFAOYSA-N
MW502.39 g/mol
LogP2.12
Rot. Bonds7

About 3-O-methyl 1-O,2-O-bis[(4-nitrophenyl)methyl] 4-oxopyrazolidine-1,2,3-tricarboxylate

3-O-methyl 1-O,2-O-bis[(4-nitrophenyl)methyl] 4-oxopyrazolidine-1,2,3-tricarboxylate (PubChem CID 139760212) has the molecular formula C21H18N4O11 and a molecular weight of 502.39 g/mol. Its IUPAC name is 3-O-methyl 1-O,2-O-bis[(4-nitrophenyl)methyl] 4-oxopyrazolidine-1,2,3-tricarboxylate.

Molecular Properties

Compound Name3-O-methyl 1-O,2-O-bis[(4-nitrophenyl)methyl] 4-oxopyrazolidine-1,2,3-tricarboxylate
PubChem CID139760212
Molecular FormulaC21H18N4O11
Molecular Weight502.39 g/mol
Exact Mass502.10
IUPAC Name3-O-methyl 1-O,2-O-bis[(4-nitrophenyl)methyl] 4-oxopyrazolidine-1,2,3-tricarboxylate
SMILESCOC(=O)C1C(=O)CN(C(=O)OCc2ccc([N+](=O)[O-])cc2)N1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18N4O11/c1-34-19(27)18-17(26)10-22(20(28)35-11-13-2-6-15(7-3-13)24(30)31)23(18)21(29)36-12-14-4-8-16(9-5-14)25(32)33/h2-9,18H,10-12H2,1H3
InChIKeyBZNHAYYDECVQGN-UHFFFAOYSA-N
XLogP2.12
TPSA188.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.39
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
CID 14852197
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57024778
(4-nitrophenyl)methyl 6-(1-hydroxyethyl)-5-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14394982
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CID 15939559
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CID 14021155
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
(4-nitrophenyl)methyl (1S,2S,3R,7R)-3,9-dimethyl-4-oxo-5,6-diazatricyclo[5.2.0.02,5]non-8-ene-6-carboxylate
CID 129434482
(4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate
CID 78764011
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 1-O,2-O-bis[(4-nitrophenyl)methyl] 4-oxopyrazolidine-1,2,3-tricarboxylate?
The IUPAC name of 3-O-methyl 1-O,2-O-bis[(4-nitrophenyl)methyl] 4-oxopyrazolidine-1,2,3-tricarboxylate (CID 139760212) is 3-O-methyl 1-O,2-O-bis[(4-nitrophenyl)methyl] 4-oxopyrazolidine-1,2,3-tricarboxylate.
What is the SMILES notation for 3-O-methyl 1-O,2-O-bis[(4-nitrophenyl)methyl] 4-oxopyrazolidine-1,2,3-tricarboxylate?
The canonical SMILES for 3-O-methyl 1-O,2-O-bis[(4-nitrophenyl)methyl] 4-oxopyrazolidine-1,2,3-tricarboxylate is COC(=O)C1C(=O)CN(C(=O)OCc2ccc([N+](=O)[O-])cc2)N1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-O-methyl 1-O,2-O-bis[(4-nitrophenyl)methyl] 4-oxopyrazolidine-1,2,3-tricarboxylate?
The InChIKey is BZNHAYYDECVQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O11/c1-34-19(27)18-17(26)10-22(20(28)35-11-13-2-6-15(7-3-13)24(30)31)23(18)21(29)36-12-14-4-8-16(9-5-14)25(32)33/h2-9,18H,10-12H2,1H3.
What are the key properties of 3-O-methyl 1-O,2-O-bis[(4-nitrophenyl)methyl] 4-oxopyrazolidine-1,2,3-tricarboxylate?
3-O-methyl 1-O,2-O-bis[(4-nitrophenyl)methyl] 4-oxopyrazolidine-1,2,3-tricarboxylate has a molecular weight of 502.39 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 1-O,2-O-bis[(4-nitrophenyl)methyl] 4-oxopyrazolidine-1,2,3-tricarboxylate is sourced from PubChem (CID 139760212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).