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

C21H20FN7O2 — CID 58314057

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC(Nc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1ccc(F)cc1
InChIInChI=1S/C21H20FN7O2/c1-11(12-2-4-15(22)5-3-12)24-20-27-18-14(8-13-9-17(30)26-19(13)31)10-23-29(18)21(28-20)25-16-6-7-16/h2-5,8,10-11,16H,6-7,9H2,1H3,(H,26,30,31)(H2,24,25,27,28)/b13-8+
InChIKeyLGCQCIALJFOHBC-MDWZMJQESA-N
MW421.44 g/mol
LogP2.44
Rot. Bonds6

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

(3E)-3-[[4-(cyclopropylamino)-2-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314057) has the molecular formula C21H20FN7O2 and a molecular weight of 421.44 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(cyclopropylamino)-2-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314057
Molecular FormulaC21H20FN7O2
Molecular Weight421.44 g/mol
Exact Mass421.17
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC(Nc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1ccc(F)cc1
InChIInChI=1S/C21H20FN7O2/c1-11(12-2-4-15(22)5-3-12)24-20-27-18-14(8-13-9-17(30)26-19(13)31)10-23-29(18)21(28-20)25-16-6-7-16/h2-5,8,10-11,16H,6-7,9H2,1H3,(H,26,30,31)(H2,24,25,27,28)/b13-8+
InChIKeyLGCQCIALJFOHBC-MDWZMJQESA-N
XLogP2.44
TPSA113.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3E)-3-[[4-(cyclopropylamino)-2-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314057) is (3E)-3-[[4-(cyclopropylamino)-2-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[4-(cyclopropylamino)-2-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CC(Nc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1ccc(F)cc1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is LGCQCIALJFOHBC-MDWZMJQESA-N. The full InChI is InChI=1S/C21H20FN7O2/c1-11(12-2-4-15(22)5-3-12)24-20-27-18-14(8-13-9-17(30)26-19(13)31)10-23-29(18)21(28-20)25-16-6-7-16/h2-5,8,10-11,16H,6-7,9H2,1H3,(H,26,30,31)(H2,24,25,27,28)/b13-8+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 421.44 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(cyclopropylamino)-2-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).