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

C19H18N4O8S — CID 10983428

IUPACbis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)N1CC(S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N4O8S/c24-18(30-11-13-1-5-15(6-2-13)22(26)27)20-9-17(32)10-21(20)19(25)31-12-14-3-7-16(8-4-14)23(28)29/h1-8,17,32H,9-12H2
InChIKeyFATJRYHCXBWSAD-UHFFFAOYSA-N
MW462.44 g/mol
LogP3.31
Rot. Bonds6

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

bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate (PubChem CID 10983428) has the molecular formula C19H18N4O8S and a molecular weight of 462.44 g/mol. Its IUPAC name is bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
PubChem CID10983428
Molecular FormulaC19H18N4O8S
Molecular Weight462.44 g/mol
Exact Mass462.08
IUPAC Namebis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)N1CC(S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N4O8S/c24-18(30-11-13-1-5-15(6-2-13)22(26)27)20-9-17(32)10-21(20)19(25)31-12-14-3-7-16(8-4-14)23(28)29/h1-8,17,32H,9-12H2
InChIKeyFATJRYHCXBWSAD-UHFFFAOYSA-N
XLogP3.31
TPSA145.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 53.31
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
CID 14852197
(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 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 19990919
(4-nitrophenyl)methyl (2S,4S)-2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 18647676
(4-nitrophenyl)methyl (4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 24744264
(4-nitrophenyl)methyl 4-sulfanyl-2-(1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate
CID 19884145
(4-nitrophenyl)methyl (2S,4S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10833979
(4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 86751994
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
(4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate
CID 57119996
(4-nitrophenyl)methyl N-[1-(3-sulfanylpyrrolidin-1-yl)ethylidene]carbamate
CID 53400892

Frequently Asked Questions

What is the IUPAC name of bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate?
The IUPAC name of bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate (CID 10983428) is bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate.
What is the SMILES notation for bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate?
The canonical SMILES for bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)N1CC(S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate?
The InChIKey is FATJRYHCXBWSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O8S/c24-18(30-11-13-1-5-15(6-2-13)22(26)27)20-9-17(32)10-21(20)19(25)31-12-14-3-7-16(8-4-14)23(28)29/h1-8,17,32H,9-12H2.
What are the key properties of bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate?
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate has a molecular weight of 462.44 g/mol, XLogP of 3.31, 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-sulfanylpyrazolidine-1,2-dicarboxylate is sourced from PubChem (CID 10983428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).