(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C19H17FN6O2S — CID 58196393

IUPAC(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCSc1nc(NCCc2cccc(F)c2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C19H17FN6O2S/c1-29-19-24-16-13(8-12-9-15(27)23-17(12)28)10-22-26(16)18(25-19)21-6-5-11-3-2-4-14(20)7-11/h2-4,7-8,10H,5-6,9H2,1H3,(H,21,24,25)(H,23,27,28)/b12-8+
InChIKeyHEVXMCHQBOJTPH-XYOKQWHBSA-N
MW412.45 g/mol
LogP2.07
Rot. Bonds6

About (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196393) has the molecular formula C19H17FN6O2S and a molecular weight of 412.45 g/mol. Its IUPAC name is (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196393
Molecular FormulaC19H17FN6O2S
Molecular Weight412.45 g/mol
Exact Mass412.11
IUPAC Name(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCSc1nc(NCCc2cccc(F)c2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C19H17FN6O2S/c1-29-19-24-16-13(8-12-9-15(27)23-17(12)28)10-22-26(16)18(25-19)21-6-5-11-3-2-4-14(20)7-11/h2-4,7-8,10H,5-6,9H2,1H3,(H,21,24,25)(H,23,27,28)/b12-8+
InChIKeyHEVXMCHQBOJTPH-XYOKQWHBSA-N
XLogP2.07
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58196393) is (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CSc1nc(NCCc2cccc(F)c2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.
What is the InChIKey of (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is HEVXMCHQBOJTPH-XYOKQWHBSA-N. The full InChI is InChI=1S/C19H17FN6O2S/c1-29-19-24-16-13(8-12-9-15(27)23-17(12)28)10-22-26(16)18(25-19)21-6-5-11-3-2-4-14(20)7-11/h2-4,7-8,10H,5-6,9H2,1H3,(H,21,24,25)(H,23,27,28)/b12-8+.
What are the key properties of (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 412.45 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).