(5S)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C28H22FN3O4 — CID 41033736

IUPAC(5S)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1c(N2C(=O)C(=O)C(=C(O)c3ccccc3)[C@H]2c2ccccc2F)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H22FN3O4/c1-17-23(27(35)32(30(17)2)19-13-7-4-8-14-19)31-24(20-15-9-10-16-21(20)29)22(26(34)28(31)36)25(33)18-11-5-3-6-12-18/h3-16,24,33H,1-2H3/t24-/m1/s1
InChIKeyMMSOINMYPAKLJZ-XMMPIXPASA-N
MW483.50 g/mol
LogP4.25
Rot. Bonds4

About (5S)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

(5S)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 41033736) has the molecular formula C28H22FN3O4 and a molecular weight of 483.50 g/mol. Its IUPAC name is (5S)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID41033736
Molecular FormulaC28H22FN3O4
Molecular Weight483.50 g/mol
Exact Mass483.16
IUPAC Name(5S)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1c(N2C(=O)C(=O)C(=C(O)c3ccccc3)[C@H]2c2ccccc2F)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H22FN3O4/c1-17-23(27(35)32(30(17)2)19-13-7-4-8-14-19)31-24(20-15-9-10-16-21(20)29)22(26(34)28(31)36)25(33)18-11-5-3-6-12-18/h3-16,24,33H,1-2H3/t24-/m1/s1
InChIKeyMMSOINMYPAKLJZ-XMMPIXPASA-N
XLogP4.25
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5187939
(4Z)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 5289950
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 3736419
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 1106649
3-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 40875505
(4E,5S)-1-(3-chlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5443463
1-(4-bromophenyl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 4890900
(4Z)-1-(4-chlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108602832
(5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 6745167
(5S)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 1106628
(4E)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108680314
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108644910

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 41033736) is (5S)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is Cc1c(N2C(=O)C(=O)C(=C(O)c3ccccc3)[C@H]2c2ccccc2F)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (5S)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is MMSOINMYPAKLJZ-XMMPIXPASA-N. The full InChI is InChI=1S/C28H22FN3O4/c1-17-23(27(35)32(30(17)2)19-13-7-4-8-14-19)31-24(20-15-9-10-16-21(20)29)22(26(34)28(31)36)25(33)18-11-5-3-6-12-18/h3-16,24,33H,1-2H3/t24-/m1/s1.
What are the key properties of (5S)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
(5S)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 483.50 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 41033736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).