(5S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C20H21N5O3S — CID 97183178

IUPAC(5S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1n[nH]c(C)c1C(O)=C1C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccs1
InChIInChI=1S/C20H21N5O3S/c1-12-15(13(2)23-22-12)18(26)16-17(14-5-3-10-29-14)25(20(28)19(16)27)8-4-7-24-9-6-21-11-24/h3,5-6,9-11,17,26H,4,7-8H2,1-2H3,(H,22,23)/t17-/m1/s1
InChIKeyOFPVLQIJAWKYNN-QGZVFWFLSA-N
MW411.49 g/mol
LogP2.80
Rot. Bonds6

About (5S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(5S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 97183178) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is (5S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID97183178
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name(5S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1n[nH]c(C)c1C(O)=C1C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccs1
InChIInChI=1S/C20H21N5O3S/c1-12-15(13(2)23-22-12)18(26)16-17(14-5-3-10-29-14)25(20(28)19(16)27)8-4-7-24-9-6-21-11-24/h3,5-6,9-11,17,26H,4,7-8H2,1-2H3,(H,22,23)/t17-/m1/s1
InChIKeyOFPVLQIJAWKYNN-QGZVFWFLSA-N
XLogP2.80
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.80
H-Bond Donors ≤ 52
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,5R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 98357987
4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3644417
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 2945734
4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 2936752
(4E,5S)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 98359444
(4Z)-1-butyl-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624213
(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 1155695
(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 6548410
ethyl 4-[hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4546224
1-(3-imidazol-1-ylpropyl)-4-methyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 123671110
(4E)-1-butyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624235
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7182567

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 97183178) is (5S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1n[nH]c(C)c1C(O)=C1C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccs1.
What is the InChIKey of (5S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is OFPVLQIJAWKYNN-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-12-15(13(2)23-22-12)18(26)16-17(14-5-3-10-29-14)25(20(28)19(16)27)8-4-7-24-9-6-21-11-24/h3,5-6,9-11,17,26H,4,7-8H2,1-2H3,(H,22,23)/t17-/m1/s1.
What are the key properties of (5S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(5S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 411.49 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 97183178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).