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

C21H16N6O3 — CID 58314696

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-(3-ethynylphenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESC#Cc1cccc(Oc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1
InChIInChI=1S/C21H16N6O3/c1-2-12-4-3-5-16(8-12)30-21-25-18-14(9-13-10-17(28)24-19(13)29)11-22-27(18)20(26-21)23-15-6-7-15/h1,3-5,8-9,11,15H,6-7,10H2,(H,23,25,26)(H,24,28,29)/b13-9+
InChIKeyBRLVKAKBBXZURE-UKTHLTGXSA-N
MW400.40 g/mol
LogP1.90
Rot. Bonds5

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

(3E)-3-[[4-(cyclopropylamino)-2-(3-ethynylphenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314696) has the molecular formula C21H16N6O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-(3-ethynylphenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(cyclopropylamino)-2-(3-ethynylphenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314696
Molecular FormulaC21H16N6O3
Molecular Weight400.40 g/mol
Exact Mass400.13
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-(3-ethynylphenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESC#Cc1cccc(Oc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1
InChIInChI=1S/C21H16N6O3/c1-2-12-4-3-5-16(8-12)30-21-25-18-14(9-13-10-17(28)24-19(13)29)11-22-27(18)20(26-21)23-15-6-7-15/h1,3-5,8-9,11,15H,6-7,10H2,(H,23,25,26)(H,24,28,29)/b13-9+
InChIKeyBRLVKAKBBXZURE-UKTHLTGXSA-N
XLogP1.90
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 51.90
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3E)-3-[[4-(cyclopropylamino)-2-(3-ethynylphenoxy)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-(3-ethynylphenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-(3-ethynylphenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314696) is (3E)-3-[[4-(cyclopropylamino)-2-(3-ethynylphenoxy)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-(3-ethynylphenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-(3-ethynylphenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is C#Cc1cccc(Oc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-(3-ethynylphenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is BRLVKAKBBXZURE-UKTHLTGXSA-N. The full InChI is InChI=1S/C21H16N6O3/c1-2-12-4-3-5-16(8-12)30-21-25-18-14(9-13-10-17(28)24-19(13)29)11-22-27(18)20(26-21)23-15-6-7-15/h1,3-5,8-9,11,15H,6-7,10H2,(H,23,25,26)(H,24,28,29)/b13-9+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-(3-ethynylphenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-(3-ethynylphenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 400.40 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(cyclopropylamino)-2-(3-ethynylphenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).