(3S)-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-nitrophenyl)methyl]pyrrolidine-2,5-dione

C16H16N4O4 — CID 98346250

IUPAC(3S)-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-nitrophenyl)methyl]pyrrolidine-2,5-dione
SMILESCn1cc(C[C@H]2CC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cn1
InChIInChI=1S/C16H16N4O4/c1-18-9-12(8-17-18)5-13-7-15(21)19(16(13)22)10-11-3-2-4-14(6-11)20(23)24/h2-4,6,8-9,13H,5,7,10H2,1H3/t13-/m0/s1
InChIKeyFSJXWQWZPIQDCC-ZDUSSCGKSA-N
MW328.33 g/mol
LogP1.45
Rot. Bonds5

About (3S)-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-nitrophenyl)methyl]pyrrolidine-2,5-dione

(3S)-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-nitrophenyl)methyl]pyrrolidine-2,5-dione (PubChem CID 98346250) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is (3S)-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-nitrophenyl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-nitrophenyl)methyl]pyrrolidine-2,5-dione
PubChem CID98346250
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name(3S)-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-nitrophenyl)methyl]pyrrolidine-2,5-dione
SMILESCn1cc(C[C@H]2CC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cn1
InChIInChI=1S/C16H16N4O4/c1-18-9-12(8-17-18)5-13-7-15(21)19(16(13)22)10-11-3-2-4-14(6-11)20(23)24/h2-4,6,8-9,13H,5,7,10H2,1H3/t13-/m0/s1
InChIKeyFSJXWQWZPIQDCC-ZDUSSCGKSA-N
XLogP1.45
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-nitrophenyl)methyl]pyrrolidine-2,5-dione
CID 71984730
2-[[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]methyl]benzonitrile
CID 98346259
1-[(2-chloro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 71974186
1-(2-hydroxy-2-methylpropyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 71868824
(3S)-1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 98346261
1-(3-chlorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 110457904
N-(3-methylphenyl)-2-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]acetamide
CID 124607571
3,5-dinitro-1-[(3-nitrophenyl)methyl]pyridin-4-one
CID 125114610
1-ethyl-3-[(3-nitrophenyl)methylamino]pyrrolidine-2,5-dione
CID 62505760
(3S)-1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 785093
6-(3,4-dimethoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one
CID 18623400
(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-benzylpyrrolidine-2,5-dione
CID 7343763

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-nitrophenyl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-nitrophenyl)methyl]pyrrolidine-2,5-dione (CID 98346250) is (3S)-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-nitrophenyl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-nitrophenyl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-nitrophenyl)methyl]pyrrolidine-2,5-dione is Cn1cc(C[C@H]2CC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cn1.
What is the InChIKey of (3S)-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-nitrophenyl)methyl]pyrrolidine-2,5-dione?
The InChIKey is FSJXWQWZPIQDCC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-18-9-12(8-17-18)5-13-7-15(21)19(16(13)22)10-11-3-2-4-14(6-11)20(23)24/h2-4,6,8-9,13H,5,7,10H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-nitrophenyl)methyl]pyrrolidine-2,5-dione?
(3S)-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-nitrophenyl)methyl]pyrrolidine-2,5-dione has a molecular weight of 328.33 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-nitrophenyl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 98346250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).