(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

C21H26N4O4 — CID 98356989

IUPAC(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc([C@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C21H26N4O4/c1-12-16(13(2)23-22-12)19(26)17-18(14-7-6-8-15(11-14)29-5)25(10-9-24(3)4)21(28)20(17)27/h6-8,11,18,26H,9-10H2,1-5H3,(H,22,23)/b19-17+/t18-/m0/s1
InChIKeyQZEDOCDVPPWQQT-GHNGSUTGSA-N
MW398.46 g/mol
LogP2.02
Rot. Bonds6

About (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98356989) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID98356989
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc([C@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C21H26N4O4/c1-12-16(13(2)23-22-12)19(26)17-18(14-7-6-8-15(11-14)29-5)25(10-9-24(3)4)21(28)20(17)27/h6-8,11,18,26H,9-10H2,1-5H3,(H,22,23)/b19-17+/t18-/m0/s1
InChIKeyQZEDOCDVPPWQQT-GHNGSUTGSA-N
XLogP2.02
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.02
H-Bond Donors ≤ 52
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)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98354732
methyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98314624
(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
ethyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98319692
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613716
(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,5S)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 98358889
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 1324996
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 1324995
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 5389766
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 98376072
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648326

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 98356989) is (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc([C@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCN(C)C)c1.
What is the InChIKey of (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is QZEDOCDVPPWQQT-GHNGSUTGSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-12-16(13(2)23-22-12)19(26)17-18(14-7-6-8-15(11-14)29-5)25(10-9-24(3)4)21(28)20(17)27/h6-8,11,18,26H,9-10H2,1-5H3,(H,22,23)/b19-17+/t18-/m0/s1.
What are the key properties of (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 398.46 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98356989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).