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

C21H21N7O2 — CID 58196536

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-(1-phenylethylamino)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)c1ccccc1
InChIInChI=1S/C21H21N7O2/c1-12(13-5-3-2-4-6-13)23-20-26-18-15(9-14-10-17(29)25-19(14)30)11-22-28(18)21(27-20)24-16-7-8-16/h2-6,9,11-12,16H,7-8,10H2,1H3,(H,25,29,30)(H2,23,24,26,27)/b14-9+
InChIKeyKCTSIRVRRHOFBZ-NTEUORMPSA-N
MW403.45 g/mol
LogP2.30
Rot. Bonds6

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

(3E)-3-[[4-(cyclopropylamino)-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196536) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-(1-phenylethylamino)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-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196536
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-(1-phenylethylamino)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)c1ccccc1
InChIInChI=1S/C21H21N7O2/c1-12(13-5-3-2-4-6-13)23-20-26-18-15(9-14-10-17(29)25-19(14)30)11-22-28(18)21(27-20)24-16-7-8-16/h2-6,9,11-12,16H,7-8,10H2,1H3,(H,25,29,30)(H2,23,24,26,27)/b14-9+
InChIKeyKCTSIRVRRHOFBZ-NTEUORMPSA-N
XLogP2.30
TPSA113.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.30
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-phenylethylamino)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-phenylethylamino)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-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58196536) is (3E)-3-[[4-(cyclopropylamino)-2-(1-phenylethylamino)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-phenylethylamino)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-phenylethylamino)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)c1ccccc1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is KCTSIRVRRHOFBZ-NTEUORMPSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-12(13-5-3-2-4-6-13)23-20-26-18-15(9-14-10-17(29)25-19(14)30)11-22-28(18)21(27-20)24-16-7-8-16/h2-6,9,11-12,16H,7-8,10H2,1H3,(H,25,29,30)(H2,23,24,26,27)/b14-9+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 403.45 g/mol, XLogP of 2.30, 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-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).