5-methyl-4-nitro-2-(4-nitrophenyl)pyrazolidin-3-one;1-oxido-4-phenylpyridin-1-ium

C21H19N5O6 — CID 44887364

IUPAC5-methyl-4-nitro-2-(4-nitrophenyl)pyrazolidin-3-one;1-oxido-4-phenylpyridin-1-ium
SMILESCC1NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1[N+](=O)[O-].[O-][n+]1ccc(-c2ccccc2)cc1
InChIInChI=1S/C11H9NO.C10H10N4O5/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-6-9(14(18)19)10(15)12(11-6)7-2-4-8(5-3-7)13(16)17/h1-9H;2-6,9,11H,1H3
InChIKeyUTGCAKZFQIELBZ-UHFFFAOYSA-N
MW437.41 g/mol
LogP2.47
Rot. Bonds4

About 5-methyl-4-nitro-2-(4-nitrophenyl)pyrazolidin-3-one;1-oxido-4-phenylpyridin-1-ium

5-methyl-4-nitro-2-(4-nitrophenyl)pyrazolidin-3-one;1-oxido-4-phenylpyridin-1-ium (PubChem CID 44887364) has the molecular formula C21H19N5O6 and a molecular weight of 437.41 g/mol. Its IUPAC name is 5-methyl-4-nitro-2-(4-nitrophenyl)pyrazolidin-3-one;1-oxido-4-phenylpyridin-1-ium.

Molecular Properties

Compound Name5-methyl-4-nitro-2-(4-nitrophenyl)pyrazolidin-3-one;1-oxido-4-phenylpyridin-1-ium
PubChem CID44887364
Molecular FormulaC21H19N5O6
Molecular Weight437.41 g/mol
Exact Mass437.13
IUPAC Name5-methyl-4-nitro-2-(4-nitrophenyl)pyrazolidin-3-one;1-oxido-4-phenylpyridin-1-ium
SMILESCC1NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1[N+](=O)[O-].[O-][n+]1ccc(-c2ccccc2)cc1
InChIInChI=1S/C11H9NO.C10H10N4O5/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-6-9(14(18)19)10(15)12(11-6)7-2-4-8(5-3-7)13(16)17/h1-9H;2-6,9,11H,1H3
InChIKeyUTGCAKZFQIELBZ-UHFFFAOYSA-N
XLogP2.47
TPSA145.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-(4-nitrophenyl)-2,4-diphenyl-1,2,4,5-tetrazinan-3-one
CID 10384845
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
2-methyl-6-(4-nitrophenyl)-4-phenyl-1,2,4,5-tetrazinan-3-one
CID 10064157
(1S,2S,6S,7R)-1,7-dimethyl-4-(4-nitrophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98227516
4-nitro-1-oxidopyridin-1-ium;4-(4-nitrophenyl)phenol
CID 139089084
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
1-methyl-3-(4-nitrophenyl)-2-phenyl-5,6-dihydro-4H-pyrimidin-1-ium
CID 14872022
2-methyl-4-(4-nitrophenyl)-6,6-diphenyl-1,2,4,5-tetrazinan-3-one
CID 134916955
(1R,2S,6R,7R)-1,7-diethyl-4-(4-nitrophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98118950
(1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-[4-(4-nitrophenyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98277845
1-methyl-2-(4-nitrophenyl)pyridazine-3,6-dione
CID 12863309
(1R,2S,7R,8R)-4-(4-nitrophenyl)-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
CID 99734891

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-nitro-2-(4-nitrophenyl)pyrazolidin-3-one;1-oxido-4-phenylpyridin-1-ium?
The IUPAC name of 5-methyl-4-nitro-2-(4-nitrophenyl)pyrazolidin-3-one;1-oxido-4-phenylpyridin-1-ium (CID 44887364) is 5-methyl-4-nitro-2-(4-nitrophenyl)pyrazolidin-3-one;1-oxido-4-phenylpyridin-1-ium.
What is the SMILES notation for 5-methyl-4-nitro-2-(4-nitrophenyl)pyrazolidin-3-one;1-oxido-4-phenylpyridin-1-ium?
The canonical SMILES for 5-methyl-4-nitro-2-(4-nitrophenyl)pyrazolidin-3-one;1-oxido-4-phenylpyridin-1-ium is CC1NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1[N+](=O)[O-].[O-][n+]1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-methyl-4-nitro-2-(4-nitrophenyl)pyrazolidin-3-one;1-oxido-4-phenylpyridin-1-ium?
The InChIKey is UTGCAKZFQIELBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO.C10H10N4O5/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-6-9(14(18)19)10(15)12(11-6)7-2-4-8(5-3-7)13(16)17/h1-9H;2-6,9,11H,1H3.
What are the key properties of 5-methyl-4-nitro-2-(4-nitrophenyl)pyrazolidin-3-one;1-oxido-4-phenylpyridin-1-ium?
5-methyl-4-nitro-2-(4-nitrophenyl)pyrazolidin-3-one;1-oxido-4-phenylpyridin-1-ium has a molecular weight of 437.41 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-nitro-2-(4-nitrophenyl)pyrazolidin-3-one;1-oxido-4-phenylpyridin-1-ium is sourced from PubChem (CID 44887364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).