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

C21H20ClN7O2 — CID 58314586

IUPAC(3E)-3-[[2-[(4-chlorophenyl)methyl-methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCN(Cc1ccc(Cl)cc1)c1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C21H20ClN7O2/c1-28(11-12-2-4-15(22)5-3-12)20-26-18-14(8-13-9-17(30)25-19(13)31)10-23-29(18)21(27-20)24-16-6-7-16/h2-5,8,10,16H,6-7,9,11H2,1H3,(H,24,26,27)(H,25,30,31)/b13-8+
InChIKeyIPQPXQMLNFTHQY-MDWZMJQESA-N
MW437.89 g/mol
LogP2.42
Rot. Bonds6

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

(3E)-3-[[2-[(4-chlorophenyl)methyl-methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314586) has the molecular formula C21H20ClN7O2 and a molecular weight of 437.89 g/mol. Its IUPAC name is (3E)-3-[[2-[(4-chlorophenyl)methyl-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-chlorophenyl)methyl-methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314586
Molecular FormulaC21H20ClN7O2
Molecular Weight437.89 g/mol
Exact Mass437.14
IUPAC Name(3E)-3-[[2-[(4-chlorophenyl)methyl-methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCN(Cc1ccc(Cl)cc1)c1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C21H20ClN7O2/c1-28(11-12-2-4-15(22)5-3-12)20-26-18-14(8-13-9-17(30)25-19(13)31)10-23-29(18)21(27-20)24-16-6-7-16/h2-5,8,10,16H,6-7,9,11H2,1H3,(H,24,26,27)(H,25,30,31)/b13-8+
InChIKeyIPQPXQMLNFTHQY-MDWZMJQESA-N
XLogP2.42
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 52.42
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-[[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-[methyl-[(1R)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58315105
(3E)-3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314828
(3E)-3-[[4-(cyclopropylamino)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58313750
(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
(3E)-3-[[4-(cyclopropylamino)-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314686
(3E)-3-[[4-(cyclopropylamino)-2-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58313923
(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-chloro-6-fluorophenoxy)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58315038
(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-pyrrolidin-1-ylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314327

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-[(4-chlorophenyl)methyl-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-chlorophenyl)methyl-methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314586) is (3E)-3-[[2-[(4-chlorophenyl)methyl-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-chlorophenyl)methyl-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-chlorophenyl)methyl-methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CN(Cc1ccc(Cl)cc1)c1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.
What is the InChIKey of (3E)-3-[[2-[(4-chlorophenyl)methyl-methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is IPQPXQMLNFTHQY-MDWZMJQESA-N. The full InChI is InChI=1S/C21H20ClN7O2/c1-28(11-12-2-4-15(22)5-3-12)20-26-18-14(8-13-9-17(30)25-19(13)31)10-23-29(18)21(27-20)24-16-6-7-16/h2-5,8,10,16H,6-7,9,11H2,1H3,(H,24,26,27)(H,25,30,31)/b13-8+.
What are the key properties of (3E)-3-[[2-[(4-chlorophenyl)methyl-methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[2-[(4-chlorophenyl)methyl-methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 437.89 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-[(4-chlorophenyl)methyl-methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).