(4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]pyrrolidine-2,3-dione

C21H25ClN4O3 — CID 98354732

IUPAC(4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C21H25ClN4O3/c1-12-16(13(2)24-23-12)19(27)17-18(14-7-5-8-15(22)11-14)26(21(29)20(17)28)10-6-9-25(3)4/h5,7-8,11,18,27H,6,9-10H2,1-4H3,(H,23,24)/b19-17+/t18-/m1/s1
InChIKeyUFKMYJYZEQXZAO-SELCWUDQSA-N
MW416.91 g/mol
LogP3.05
Rot. Bonds6

About (4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 98354732) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is (4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID98354732
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name(4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C21H25ClN4O3/c1-12-16(13(2)24-23-12)19(27)17-18(14-7-5-8-15(22)11-14)26(21(29)20(17)28)10-6-9-25(3)4/h5,7-8,11,18,27H,6,9-10H2,1-4H3,(H,23,24)/b19-17+/t18-/m1/s1
InChIKeyUFKMYJYZEQXZAO-SELCWUDQSA-N
XLogP3.05
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze (4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 98356989
methyl 4-[(E)-[(2R)-2-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98320054
methyl 4-[[(2R)-2-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40837659
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 98358889
ethyl 4-[(E)-[(2R)-2-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98387035
5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 3764183
(5R)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 1316973
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 98359021
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 110276680
(4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
CID 98374025
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 108691147
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 110276669

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 98354732) is (4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]pyrrolidine-2,3-dione is Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of (4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is UFKMYJYZEQXZAO-SELCWUDQSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-12-16(13(2)24-23-12)19(27)17-18(14-7-5-8-15(22)11-14)26(21(29)20(17)28)10-6-9-25(3)4/h5,7-8,11,18,27H,6,9-10H2,1-4H3,(H,23,24)/b19-17+/t18-/m1/s1.
What are the key properties of (4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 416.91 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98354732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).