(3E)-3-[[5-(2-fluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C13H12FN5O2 — CID 59635491

IUPAC(3E)-3-[[5-(2-fluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3ccc(NCCF)nc23)C(=O)N1
InChIInChI=1S/C13H12FN5O2/c14-2-3-15-10-1-4-19-12(17-10)9(7-16-19)5-8-6-11(20)18-13(8)21/h1,4-5,7H,2-3,6H2,(H,15,17)(H,18,20,21)/b8-5+
InChIKeySTIZKXKUYKLXGZ-VMPITWQZSA-N
MW289.27 g/mol
LogP0.54
Rot. Bonds4

About (3E)-3-[[5-(2-fluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[5-(2-fluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 59635491) has the molecular formula C13H12FN5O2 and a molecular weight of 289.27 g/mol. Its IUPAC name is (3E)-3-[[5-(2-fluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[5-(2-fluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID59635491
Molecular FormulaC13H12FN5O2
Molecular Weight289.27 g/mol
Exact Mass289.10
IUPAC Name(3E)-3-[[5-(2-fluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3ccc(NCCF)nc23)C(=O)N1
InChIInChI=1S/C13H12FN5O2/c14-2-3-15-10-1-4-19-12(17-10)9(7-16-19)5-8-6-11(20)18-13(8)21/h1,4-5,7H,2-3,6H2,(H,15,17)(H,18,20,21)/b8-5+
InChIKeySTIZKXKUYKLXGZ-VMPITWQZSA-N
XLogP0.54
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(R)-N-(3-aminopropyl)-5-(2-(5-fluoro-2-oxo-1,2-dihydropyridin-3-yl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66853767
5-[(2R)-2-(5-fluoro-1-methyl-2-oxo-3-pyridinyl)pyrrolidin-1-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67500728
(6R)-9-fluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.17,11.02,6.021,25]hexacosa-1(24),7,9,18(25),19,22-hexaene-17,26-dione
CID 70169911
(3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196438
(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196459
(3E)-3-[[4-(cyclopropylamino)-2-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196492
(3E)-3-[[2-(3-fluoropyrrolidin-1-yl)-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196504
(3E)-3-[[2-(cyclopropylamino)-4-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196529
(3E)-3-[[2-(1-cyclopropylethylamino)-4-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196551
(3E)-3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196598
(4E)-4-[[2-(dimethylamino)-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 58196622
(3E)-3-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196638

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[5-(2-fluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[5-(2-fluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 59635491) is (3E)-3-[[5-(2-fluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[5-(2-fluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[5-(2-fluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3ccc(NCCF)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[5-(2-fluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is STIZKXKUYKLXGZ-VMPITWQZSA-N. The full InChI is InChI=1S/C13H12FN5O2/c14-2-3-15-10-1-4-19-12(17-10)9(7-16-19)5-8-6-11(20)18-13(8)21/h1,4-5,7H,2-3,6H2,(H,15,17)(H,18,20,21)/b8-5+.
What are the key properties of (3E)-3-[[5-(2-fluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[5-(2-fluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 289.27 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-(2-fluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 59635491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).