2-methyl-1'-(2-methylpyrazole-3-carbonyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid

C17H19F3N6O5 — CID 155859932

IUPAC2-methyl-1'-(2-methylpyrazole-3-carbonyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
SMILESCn1nccc1C(=O)N1CCC2(Cc3nn(C)c(=O)c(=O)n3C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N6O3.C2HF3O2/c1-18-10(3-5-16-18)12(22)20-6-4-15(8-20)7-11-17-19(2)13(23)14(24)21(11)9-15;3-2(4,5)1(6)7/h3,5H,4,6-9H2,1-2H3;(H,6,7)
InChIKeyRSCMFQHDXAHYNF-UHFFFAOYSA-N
MW444.37 g/mol
LogP-0.60
Rot. Bonds1

About 2-methyl-1'-(2-methylpyrazole-3-carbonyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid

2-methyl-1'-(2-methylpyrazole-3-carbonyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 155859932) has the molecular formula C17H19F3N6O5 and a molecular weight of 444.37 g/mol. Its IUPAC name is 2-methyl-1'-(2-methylpyrazole-3-carbonyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-1'-(2-methylpyrazole-3-carbonyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
PubChem CID155859932
Molecular FormulaC17H19F3N6O5
Molecular Weight444.37 g/mol
Exact Mass444.14
IUPAC Name2-methyl-1'-(2-methylpyrazole-3-carbonyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
SMILESCn1nccc1C(=O)N1CCC2(Cc3nn(C)c(=O)c(=O)n3C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N6O3.C2HF3O2/c1-18-10(3-5-16-18)12(22)20-6-4-15(8-20)7-11-17-19(2)13(23)14(24)21(11)9-15;3-2(4,5)1(6)7/h3,5H,4,6-9H2,1-2H3;(H,6,7)
InChIKeyRSCMFQHDXAHYNF-UHFFFAOYSA-N
XLogP-0.60
TPSA132.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-methyl-1'-(2-methylpyrazole-3-carbonyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1'-(2-methylpyrazole-3-carbonyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-1'-(2-methylpyrazole-3-carbonyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid (CID 155859932) is 2-methyl-1'-(2-methylpyrazole-3-carbonyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-1'-(2-methylpyrazole-3-carbonyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-1'-(2-methylpyrazole-3-carbonyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid is Cn1nccc1C(=O)N1CCC2(Cc3nn(C)c(=O)c(=O)n3C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-1'-(2-methylpyrazole-3-carbonyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is RSCMFQHDXAHYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O3.C2HF3O2/c1-18-10(3-5-16-18)12(22)20-6-4-15(8-20)7-11-17-19(2)13(23)14(24)21(11)9-15;3-2(4,5)1(6)7/h3,5H,4,6-9H2,1-2H3;(H,6,7).
What are the key properties of 2-methyl-1'-(2-methylpyrazole-3-carbonyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?
2-methyl-1'-(2-methylpyrazole-3-carbonyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 444.37 g/mol, XLogP of -0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1'-(2-methylpyrazole-3-carbonyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155859932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).