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

C25H23N7O2 — CID 162167084

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-[2-[2-(2H-pyrrol-4-yl)phenyl]ethyl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(CCc4ccccc4C4=CCN=C4)nc23)C(=O)N1
InChIInChI=1S/C25H23N7O2/c33-22-12-17(24(34)31-22)11-18-14-27-32-23(18)29-21(30-25(32)28-19-6-7-19)8-5-15-3-1-2-4-20(15)16-9-10-26-13-16/h1-4,9,11,13-14,19H,5-8,10,12H2,(H,28,29,30)(H,31,33,34)/b17-11+
InChIKeyZNGVAOQKXDZLJU-GZTJUZNOSA-N
MW453.51 g/mol
LogP2.38
Rot. Bonds7

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

(3E)-3-[[4-(cyclopropylamino)-2-[2-[2-(2H-pyrrol-4-yl)phenyl]ethyl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 162167084) has the molecular formula C25H23N7O2 and a molecular weight of 453.51 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[2-[2-(2H-pyrrol-4-yl)phenyl]ethyl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(cyclopropylamino)-2-[2-[2-(2H-pyrrol-4-yl)phenyl]ethyl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID162167084
Molecular FormulaC25H23N7O2
Molecular Weight453.51 g/mol
Exact Mass453.19
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-[2-[2-(2H-pyrrol-4-yl)phenyl]ethyl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(CCc4ccccc4C4=CCN=C4)nc23)C(=O)N1
InChIInChI=1S/C25H23N7O2/c33-22-12-17(24(34)31-22)11-18-14-27-32-23(18)29-21(30-25(32)28-19-6-7-19)8-5-15-3-1-2-4-20(15)16-9-10-26-13-16/h1-4,9,11,13-14,19H,5-8,10,12H2,(H,28,29,30)(H,31,33,34)/b17-11+
InChIKeyZNGVAOQKXDZLJU-GZTJUZNOSA-N
XLogP2.38
TPSA113.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 52.38
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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Related Compounds

(3E)-3-[[2-[2-[2-(5-chlorothiophen-2-yl)phenyl]ethyl]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 159329274
(3E)-3-[[4-(cyclopropylamino)-2-[(2-methoxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314809
(3E)-3-[[4-(cyclopropylamino)-2-[[2-(dimethylamino)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314226
(3E)-3-[[2-[[2-[3-(aminomethyl)phenyl]phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314637
(3E)-3-[[2-[[2-(3-acetylphenyl)phenyl]methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314222
3-[[2-(benzimidazol-1-yl)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 67065660
2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetic acid
CID 58314492
(3E)-3-[[4-(cyclopropylamino)-2-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196803
(3E)-3-[[4-(cyclopropylamino)-2-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314769
(3E)-3-[[4-(cyclopropylamino)-2-(2-methylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314961
(3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314470
(3E)-3-[[2-[(4-bromophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58313829

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[2-[2-(2H-pyrrol-4-yl)phenyl]ethyl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[2-[2-(2H-pyrrol-4-yl)phenyl]ethyl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 162167084) is (3E)-3-[[4-(cyclopropylamino)-2-[2-[2-(2H-pyrrol-4-yl)phenyl]ethyl]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-[2-[2-(2H-pyrrol-4-yl)phenyl]ethyl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-[2-[2-(2H-pyrrol-4-yl)phenyl]ethyl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(CCc4ccccc4C4=CCN=C4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[2-[2-(2H-pyrrol-4-yl)phenyl]ethyl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is ZNGVAOQKXDZLJU-GZTJUZNOSA-N. The full InChI is InChI=1S/C25H23N7O2/c33-22-12-17(24(34)31-22)11-18-14-27-32-23(18)29-21(30-25(32)28-19-6-7-19)8-5-15-3-1-2-4-20(15)16-9-10-26-13-16/h1-4,9,11,13-14,19H,5-8,10,12H2,(H,28,29,30)(H,31,33,34)/b17-11+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[2-[2-(2H-pyrrol-4-yl)phenyl]ethyl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-[2-[2-(2H-pyrrol-4-yl)phenyl]ethyl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 453.51 g/mol, XLogP of 2.38, 7 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-[2-[2-(2H-pyrrol-4-yl)phenyl]ethyl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 162167084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).