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

C15H14F3N7O2 — CID 58314769

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCC(F)(F)F)nc23)C(=O)N1
InChIInChI=1S/C15H14F3N7O2/c16-15(17,18)6-19-13-23-11-8(3-7-4-10(26)22-12(7)27)5-20-25(11)14(24-13)21-9-1-2-9/h3,5,9H,1-2,4,6H2,(H,22,26,27)(H2,19,21,23,24)/b7-3+
InChIKeyJZJLBXZAXOXQLD-XVNBXDOJSA-N
MW381.32 g/mol
LogP1.10
Rot. Bonds5

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

(3E)-3-[[4-(cyclopropylamino)-2-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314769) has the molecular formula C15H14F3N7O2 and a molecular weight of 381.32 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(cyclopropylamino)-2-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314769
Molecular FormulaC15H14F3N7O2
Molecular Weight381.32 g/mol
Exact Mass381.12
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCC(F)(F)F)nc23)C(=O)N1
InChIInChI=1S/C15H14F3N7O2/c16-15(17,18)6-19-13-23-11-8(3-7-4-10(26)22-12(7)27)5-20-25(11)14(24-13)21-9-1-2-9/h3,5,9H,1-2,4,6H2,(H,22,26,27)(H2,19,21,23,24)/b7-3+
InChIKeyJZJLBXZAXOXQLD-XVNBXDOJSA-N
XLogP1.10
TPSA113.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 51.10
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'}

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Related Compounds

(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-(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-hydroxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314470
(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
(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
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-[[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-[4-chloro-3-(trifluoromethyl)anilino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58315092
(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-[[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-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196803

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314769) is (3E)-3-[[4-(cyclopropylamino)-2-(2,2,2-trifluoroethylamino)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-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCC(F)(F)F)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is JZJLBXZAXOXQLD-XVNBXDOJSA-N. The full InChI is InChI=1S/C15H14F3N7O2/c16-15(17,18)6-19-13-23-11-8(3-7-4-10(26)22-12(7)27)5-20-25(11)14(24-13)21-9-1-2-9/h3,5,9H,1-2,4,6H2,(H,22,26,27)(H2,19,21,23,24)/b7-3+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 381.32 g/mol, XLogP of 1.10, 5 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-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).