(4-nitrophenyl) 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate

C22H17N3O5 — CID 15287761

IUPAC(4-nitrophenyl) 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate
SMILESO=C1NN(C(=O)Oc2ccc([N+](=O)[O-])cc2)C(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C22H17N3O5/c26-21-19(15-7-3-1-4-8-15)20(16-9-5-2-6-10-16)24(23-21)22(27)30-18-13-11-17(12-14-18)25(28)29/h1-14,19-20H,(H,23,26)
InChIKeyOGVQJQODWNCNNG-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.97
Rot. Bonds4

About (4-nitrophenyl) 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate

(4-nitrophenyl) 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate (PubChem CID 15287761) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is (4-nitrophenyl) 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate
PubChem CID15287761
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name(4-nitrophenyl) 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate
SMILESO=C1NN(C(=O)Oc2ccc([N+](=O)[O-])cc2)C(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C22H17N3O5/c26-21-19(15-7-3-1-4-8-15)20(16-9-5-2-6-10-16)24(23-21)22(27)30-18-13-11-17(12-14-18)25(28)29/h1-14,19-20H,(H,23,26)
InChIKeyOGVQJQODWNCNNG-UHFFFAOYSA-N
XLogP3.97
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-oxo-4,5-diphenyl-N-(4-phenylmethoxyphenyl)pyrazolidine-1-carboxamide
CID 15220953
(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate
CID 134299800
carbonochloridic acid;(4-nitrophenyl) carbonochloridate
CID 86696914
carbonic acid;(4-nitrophenyl) carbonochloridate
CID 87131285
(4-nitrophenyl) 4-phenylpiperazine-1-carboxylate
CID 59594481
ethane;(4-nitrophenyl) 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 91228845
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
(4-nitrophenyl) 2-oxoimidazolidine-1-carboxylate
CID 13464302
(4-nitrophenyl) 3-fluoroazetidine-1-carboxylate
CID 165117552
[(3R)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone
CID 2335520
[(3S)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone
CID 2335521
(4-nitrophenyl) 1H-indole-2-carboxylate
CID 19897924

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate (CID 15287761) is (4-nitrophenyl) 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate is O=C1NN(C(=O)Oc2ccc([N+](=O)[O-])cc2)C(c2ccccc2)C1c1ccccc1.
What is the InChIKey of (4-nitrophenyl) 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate?
The InChIKey is OGVQJQODWNCNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5/c26-21-19(15-7-3-1-4-8-15)20(16-9-5-2-6-10-16)24(23-21)22(27)30-18-13-11-17(12-14-18)25(28)29/h1-14,19-20H,(H,23,26).
What are the key properties of (4-nitrophenyl) 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate?
(4-nitrophenyl) 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate has a molecular weight of 403.39 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate is sourced from PubChem (CID 15287761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).