1-[3-(diethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione

C29H34N4O3 — CID 5267083

IUPAC1-[3-(diethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2cnn(-c3ccccc3)c2C)C1c1ccc(C)cc1
InChIInChI=1S/C29H34N4O3/c1-5-31(6-2)17-10-18-32-26(22-15-13-20(3)14-16-22)25(28(35)29(32)36)27(34)24-19-30-33(21(24)4)23-11-8-7-9-12-23/h7-9,11-16,19,26,34H,5-6,10,17-18H2,1-4H3
InChIKeyAHBWTOKLMPGCKQ-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.64
Rot. Bonds9

About 1-[3-(diethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione

1-[3-(diethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 5267083) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID5267083
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name1-[3-(diethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2cnn(-c3ccccc3)c2C)C1c1ccc(C)cc1
InChIInChI=1S/C29H34N4O3/c1-5-31(6-2)17-10-18-32-26(22-15-13-20(3)14-16-22)25(28(35)29(32)36)27(34)24-19-30-33(21(24)4)23-11-8-7-9-12-23/h7-9,11-16,19,26,34H,5-6,10,17-18H2,1-4H3
InChIKeyAHBWTOKLMPGCKQ-UHFFFAOYSA-N
XLogP4.64
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.64
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

5-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 5267216
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98377451
(4Z)-1-[3-(diethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 42952191
1-[3-(diethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 5267154
(4E)-1-[3-(diethylamino)propyl]-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 6318178
(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1331978
(5S)-1-[2-(diethylamino)ethyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 1287440
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40835867
(5S)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 40835819
5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 3764183
1-[2-(diethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 2950984
(4E)-1-[2-(diethylamino)ethyl]-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 6318183

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-[3-(diethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 5267083) is 1-[3-(diethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-[3-(diethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is CCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2cnn(-c3ccccc3)c2C)C1c1ccc(C)cc1.
What is the InChIKey of 1-[3-(diethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is AHBWTOKLMPGCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-5-31(6-2)17-10-18-32-26(22-15-13-20(3)14-16-22)25(28(35)29(32)36)27(34)24-19-30-33(21(24)4)23-11-8-7-9-12-23/h7-9,11-16,19,26,34H,5-6,10,17-18H2,1-4H3.
What are the key properties of 1-[3-(diethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
1-[3-(diethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 486.62 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5267083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).