(3R)-1-(4-bromophenyl)-3-[(4R)-3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]pyrrolidine-2,5-dione

C20H15BrN4O5 — CID 93046484

IUPAC(3R)-1-(4-bromophenyl)-3-[(4R)-3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]pyrrolidine-2,5-dione
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H]1[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C20H15BrN4O5/c1-11-18(20(28)24(22-11)14-6-8-15(9-7-14)25(29)30)16-10-17(26)23(19(16)27)13-4-2-12(21)3-5-13/h2-9,16,18H,10H2,1H3/t16-,18+/m1/s1
InChIKeyBZTYMHMXZSWART-AEFFLSMTSA-N
MW471.27 g/mol
LogP3.28
Rot. Bonds4

About (3R)-1-(4-bromophenyl)-3-[(4R)-3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]pyrrolidine-2,5-dione

(3R)-1-(4-bromophenyl)-3-[(4R)-3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]pyrrolidine-2,5-dione (PubChem CID 93046484) has the molecular formula C20H15BrN4O5 and a molecular weight of 471.27 g/mol. Its IUPAC name is (3R)-1-(4-bromophenyl)-3-[(4R)-3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(4-bromophenyl)-3-[(4R)-3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]pyrrolidine-2,5-dione
PubChem CID93046484
Molecular FormulaC20H15BrN4O5
Molecular Weight471.27 g/mol
Exact Mass470.02
IUPAC Name(3R)-1-(4-bromophenyl)-3-[(4R)-3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]pyrrolidine-2,5-dione
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H]1[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C20H15BrN4O5/c1-11-18(20(28)24(22-11)14-6-8-15(9-7-14)25(29)30)16-10-17(26)23(19(16)27)13-4-2-12(21)3-5-13/h2-9,16,18H,10H2,1H3/t16-,18+/m1/s1
InChIKeyBZTYMHMXZSWART-AEFFLSMTSA-N
XLogP3.28
TPSA113.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.27
LogP ≤ 53.28
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

1-(4-methoxyphenyl)-3-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)pyrrolidine-2,5-dione
CID 5240208
(3R)-1-(4-bromophenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7083340
(4S)-5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 7201535
3-amino-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 3749980
(3R)-1-(4-nitrophenyl)-3-piperidin-1-ylpyrrolidine-2,5-dione
CID 7310610
2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid
CID 43150045
methyl 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetate
CID 61381068
(3S)-3-(diethylamino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7065781
(3R)-3-(diethylamino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7065779
(3aS,6aR)-5-(4-bromophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6557049
ethyl (3aS,6aS)-5-(4-bromophenyl)-1-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 124530386
4-methyl-2-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 63742736

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-bromophenyl)-3-[(4R)-3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(4-bromophenyl)-3-[(4R)-3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]pyrrolidine-2,5-dione (CID 93046484) is (3R)-1-(4-bromophenyl)-3-[(4R)-3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(4-bromophenyl)-3-[(4R)-3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(4-bromophenyl)-3-[(4R)-3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]pyrrolidine-2,5-dione is CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H]1[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of (3R)-1-(4-bromophenyl)-3-[(4R)-3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]pyrrolidine-2,5-dione?
The InChIKey is BZTYMHMXZSWART-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H15BrN4O5/c1-11-18(20(28)24(22-11)14-6-8-15(9-7-14)25(29)30)16-10-17(26)23(19(16)27)13-4-2-12(21)3-5-13/h2-9,16,18H,10H2,1H3/t16-,18+/m1/s1.
What are the key properties of (3R)-1-(4-bromophenyl)-3-[(4R)-3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]pyrrolidine-2,5-dione?
(3R)-1-(4-bromophenyl)-3-[(4R)-3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]pyrrolidine-2,5-dione has a molecular weight of 471.27 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-bromophenyl)-3-[(4R)-3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 93046484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).