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

C26H27ClN4O3 — CID 3764183

IUPAC5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
SMILESCc1c(C(O)=C2C(=O)C(=O)N(CCCN(C)C)C2c2cccc(Cl)c2)cnn1-c1ccccc1
InChIInChI=1S/C26H27ClN4O3/c1-17-21(16-28-31(17)20-11-5-4-6-12-20)24(32)22-23(18-9-7-10-19(27)15-18)30(26(34)25(22)33)14-8-13-29(2)3/h4-7,9-12,15-16,23,32H,8,13-14H2,1-3H3
InChIKeyYOMQLMACKXOTOW-UHFFFAOYSA-N
MW478.98 g/mol
LogP4.21
Rot. Bonds7

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

5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3764183) has the molecular formula C26H27ClN4O3 and a molecular weight of 478.98 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID3764183
Molecular FormulaC26H27ClN4O3
Molecular Weight478.98 g/mol
Exact Mass478.18
IUPAC Name5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
SMILESCc1c(C(O)=C2C(=O)C(=O)N(CCCN(C)C)C2c2cccc(Cl)c2)cnn1-c1ccccc1
InChIInChI=1S/C26H27ClN4O3/c1-17-21(16-28-31(17)20-11-5-4-6-12-20)24(32)22-23(18-9-7-10-19(27)15-18)30(26(34)25(22)33)14-8-13-29(2)3/h4-7,9-12,15-16,23,32H,8,13-14H2,1-3H3
InChIKeyYOMQLMACKXOTOW-UHFFFAOYSA-N
XLogP4.21
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 54.21
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

(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-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 6281746
(5R)-1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 40830933
1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 5267079
(5S)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 40835819
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40835867
(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 98375535
1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 3640568
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 40994507
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 40830939
(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98320008
1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 5267080

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione (CID 3764183) is 5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione is Cc1c(C(O)=C2C(=O)C(=O)N(CCCN(C)C)C2c2cccc(Cl)c2)cnn1-c1ccccc1.
What is the InChIKey of 5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is YOMQLMACKXOTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3/c1-17-21(16-28-31(17)20-11-5-4-6-12-20)24(32)22-23(18-9-7-10-19(27)15-18)30(26(34)25(22)33)14-8-13-29(2)3/h4-7,9-12,15-16,23,32H,8,13-14H2,1-3H3.
What are the key properties of 5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione?
5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 478.98 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3764183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).