(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C25H34N4O4 — CID 29111695

IUPAC(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCc1nn(C)c(C)c1C(O)=C1C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(OC(C)C)cc1
InChIInChI=1S/C25H34N4O4/c1-15(2)33-19-11-9-18(10-12-19)22-21(23(30)20-16(3)26-28(7)17(20)4)24(31)25(32)29(22)14-8-13-27(5)6/h9-12,15,22,30H,8,13-14H2,1-7H3/t22-/m1/s1
InChIKeyQMWOKXSHPMKWNA-JOCHJYFZSA-N
MW454.57 g/mol
LogP3.20
Rot. Bonds8

About (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 29111695) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
PubChem CID29111695
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Name(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCc1nn(C)c(C)c1C(O)=C1C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(OC(C)C)cc1
InChIInChI=1S/C25H34N4O4/c1-15(2)33-19-11-9-18(10-12-19)22-21(23(30)20-16(3)26-28(7)17(20)4)24(31)25(32)29(22)14-8-13-27(5)6/h9-12,15,22,30H,8,13-14H2,1-7H3/t22-/m1/s1
InChIKeyQMWOKXSHPMKWNA-JOCHJYFZSA-N
XLogP3.20
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 42649635
(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277104
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 98359286
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 40959219
(5R)-1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 1323972
(5S)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 29021394
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 28747546
1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 3751758
1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 2951299
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7394420
1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 2918811
1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 2917616

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 29111695) is (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is Cc1nn(C)c(C)c1C(O)=C1C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(OC(C)C)cc1.
What is the InChIKey of (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is QMWOKXSHPMKWNA-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-15(2)33-19-11-9-18(10-12-19)22-21(23(30)20-16(3)26-28(7)17(20)4)24(31)25(32)29(22)14-8-13-27(5)6/h9-12,15,22,30H,8,13-14H2,1-7H3/t22-/m1/s1.
What are the key properties of (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 454.57 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 29111695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).