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

C20H23FN6O2 — CID 58196737

IUPAC(3E)-3-[[2-(1-cyclopropylethylamino)-4-(3-fluorocyclopentyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC(Nc1nc(C2CCC(F)C2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)C1CC1
InChIInChI=1S/C20H23FN6O2/c1-10(11-2-3-11)23-20-25-17(12-4-5-15(21)7-12)27-18(26-20)14(9-22-27)6-13-8-16(28)24-19(13)29/h6,9-12,15H,2-5,7-8H2,1H3,(H,23,26)(H,24,28,29)/b13-6+
InChIKeyKAWVBKIXHVGYAD-AWNIVKPZSA-N
MW398.44 g/mol
LogP2.37
Rot. Bonds5

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

(3E)-3-[[2-(1-cyclopropylethylamino)-4-(3-fluorocyclopentyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196737) has the molecular formula C20H23FN6O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is (3E)-3-[[2-(1-cyclopropylethylamino)-4-(3-fluorocyclopentyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[2-(1-cyclopropylethylamino)-4-(3-fluorocyclopentyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196737
Molecular FormulaC20H23FN6O2
Molecular Weight398.44 g/mol
Exact Mass398.19
IUPAC Name(3E)-3-[[2-(1-cyclopropylethylamino)-4-(3-fluorocyclopentyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC(Nc1nc(C2CCC(F)C2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)C1CC1
InChIInChI=1S/C20H23FN6O2/c1-10(11-2-3-11)23-20-25-17(12-4-5-15(21)7-12)27-18(26-20)14(9-22-27)6-13-8-16(28)24-19(13)29/h6,9-12,15H,2-5,7-8H2,1H3,(H,23,26)(H,24,28,29)/b13-6+
InChIKeyKAWVBKIXHVGYAD-AWNIVKPZSA-N
XLogP2.37
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-(1-cyclopropylethylamino)-4-(3-fluorocyclopentyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[2-(1-cyclopropylethylamino)-4-(3-fluorocyclopentyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58196737) is (3E)-3-[[2-(1-cyclopropylethylamino)-4-(3-fluorocyclopentyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[2-(1-cyclopropylethylamino)-4-(3-fluorocyclopentyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[2-(1-cyclopropylethylamino)-4-(3-fluorocyclopentyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CC(Nc1nc(C2CCC(F)C2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)C1CC1.
What is the InChIKey of (3E)-3-[[2-(1-cyclopropylethylamino)-4-(3-fluorocyclopentyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is KAWVBKIXHVGYAD-AWNIVKPZSA-N. The full InChI is InChI=1S/C20H23FN6O2/c1-10(11-2-3-11)23-20-25-17(12-4-5-15(21)7-12)27-18(26-20)14(9-22-27)6-13-8-16(28)24-19(13)29/h6,9-12,15H,2-5,7-8H2,1H3,(H,23,26)(H,24,28,29)/b13-6+.
What are the key properties of (3E)-3-[[2-(1-cyclopropylethylamino)-4-(3-fluorocyclopentyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[2-(1-cyclopropylethylamino)-4-(3-fluorocyclopentyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 398.44 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-(1-cyclopropylethylamino)-4-(3-fluorocyclopentyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).