bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate

C19H18N4O9 — CID 14852197

IUPACbis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)N1CC(O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N4O9/c24-17-9-20(18(25)31-11-13-1-5-15(6-2-13)22(27)28)21(10-17)19(26)32-12-14-3-7-16(8-4-14)23(29)30/h1-8,17,24H,9-12H2
InChIKeyXLDBDFXGMRVZPC-UHFFFAOYSA-N
MW446.37 g/mol
LogP2.37
Rot. Bonds6

About bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate

bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate (PubChem CID 14852197) has the molecular formula C19H18N4O9 and a molecular weight of 446.37 g/mol. Its IUPAC name is bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
PubChem CID14852197
Molecular FormulaC19H18N4O9
Molecular Weight446.37 g/mol
Exact Mass446.11
IUPAC Namebis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)N1CC(O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N4O9/c24-17-9-20(18(25)31-11-13-1-5-15(6-2-13)22(27)28)21(10-17)19(26)32-12-14-3-7-16(8-4-14)23(29)30/h1-8,17,24H,9-12H2
InChIKeyXLDBDFXGMRVZPC-UHFFFAOYSA-N
XLogP2.37
TPSA165.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 52.37
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'}

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Related Compounds

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 (3S,5R)-3-hydroxy-5-sulfamoylpiperidine-1-carboxylate
CID 139463055
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
4-hydroxy-2-phenylmethoxycarbonylpyrazolidine-1-carboxylic acid
CID 142684501
(4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 56617601
(4-nitrophenyl)methyl (2S,4R)-2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 57215200
2-[(2R,4R)-2-formyl-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 57026767
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-sulfanylpyrrolidine-1-carboxylate
CID 13324681
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 10673368
(4-nitrophenyl)methyl (2S,4R)-2-(difluoromethylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 56991440

Frequently Asked Questions

What is the IUPAC name of bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate?
The IUPAC name of bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate (CID 14852197) is bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate.
What is the SMILES notation for bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate?
The canonical SMILES for bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)N1CC(O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate?
The InChIKey is XLDBDFXGMRVZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O9/c24-17-9-20(18(25)31-11-13-1-5-15(6-2-13)22(27)28)21(10-17)19(26)32-12-14-3-7-16(8-4-14)23(29)30/h1-8,17,24H,9-12H2.
What are the key properties of bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate?
bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate has a molecular weight of 446.37 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate is sourced from PubChem (CID 14852197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).