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

C20H18BrN7O2 — CID 58313829

IUPAC(3E)-3-[[2-[(4-bromophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCc4ccc(Br)cc4)nc23)C(=O)N1
InChIInChI=1S/C20H18BrN7O2/c21-14-3-1-11(2-4-14)9-22-19-26-17-13(7-12-8-16(29)25-18(12)30)10-23-28(17)20(27-19)24-15-5-6-15/h1-4,7,10,15H,5-6,8-9H2,(H,25,29,30)(H2,22,24,26,27)/b12-7+
InChIKeyJCQHAIXLVGRREG-KPKJPENVSA-N
MW468.32 g/mol
LogP2.50
Rot. Bonds6

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

(3E)-3-[[2-[(4-bromophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58313829) has the molecular formula C20H18BrN7O2 and a molecular weight of 468.32 g/mol. Its IUPAC name is (3E)-3-[[2-[(4-bromophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[2-[(4-bromophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58313829
Molecular FormulaC20H18BrN7O2
Molecular Weight468.32 g/mol
Exact Mass467.07
IUPAC Name(3E)-3-[[2-[(4-bromophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCc4ccc(Br)cc4)nc23)C(=O)N1
InChIInChI=1S/C20H18BrN7O2/c21-14-3-1-11(2-4-14)9-22-19-26-17-13(7-12-8-16(29)25-18(12)30)10-23-28(17)20(27-19)24-15-5-6-15/h1-4,7,10,15H,5-6,8-9H2,(H,25,29,30)(H2,22,24,26,27)/b12-7+
InChIKeyJCQHAIXLVGRREG-KPKJPENVSA-N
XLogP2.50
TPSA113.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.32
LogP ≤ 52.50
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-[[2-[(4-bromophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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Related Compounds

(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-[[4-(cyclopropylamino)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58313997
(3E)-3-[[4-(cyclopropylamino)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314641
(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-(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-(dimethylamino)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314226
(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-pyrrolidin-1-ylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314327
3-[[4-(cyclopropylamino)-2-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 67051493
4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carbonitrile
CID 58314676
(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-[[4-(cyclopropylamino)-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196536

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-[(4-bromophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (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) is (3E)-3-[[2-[(4-bromophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[2-[(4-bromophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[2-[(4-bromophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCc4ccc(Br)cc4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[2-[(4-bromophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is JCQHAIXLVGRREG-KPKJPENVSA-N. The full InChI is InChI=1S/C20H18BrN7O2/c21-14-3-1-11(2-4-14)9-22-19-26-17-13(7-12-8-16(29)25-18(12)30)10-23-28(17)20(27-19)24-15-5-6-15/h1-4,7,10,15H,5-6,8-9H2,(H,25,29,30)(H2,22,24,26,27)/b12-7+.
What are the key properties of (3E)-3-[[2-[(4-bromophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[2-[(4-bromophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 468.32 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-[(4-bromophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58313829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).