2-(cyclopropylmethyl)-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

C20H23F3N6O5 — CID 155859804

IUPAC2-(cyclopropylmethyl)-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(CC4CC4)c(=O)c(=O)n3C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N6O3.C2HF3O2/c1-21-13(4-6-19-21)15(25)22-7-5-18(10-22)8-14-20-24(9-12-2-3-12)17(27)16(26)23(14)11-18;3-2(4,5)1(6)7/h4,6,12H,2-3,5,7-11H2,1H3;(H,6,7)
InChIKeyVOVRMNAHQYAPRK-UHFFFAOYSA-N
MW484.44 g/mol
LogP0.27
Rot. Bonds3

About 2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 155859804) has the molecular formula C20H23F3N6O5 and a molecular weight of 484.44 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 CID155859804
Molecular FormulaC20H23F3N6O5
Molecular Weight484.44 g/mol
Exact Mass484.17
IUPAC Name2-(cyclopropylmethyl)-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(CC4CC4)c(=O)c(=O)n3C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N6O3.C2HF3O2/c1-21-13(4-6-19-21)15(25)22-7-5-18(10-22)8-14-20-24(9-12-2-3-12)17(27)16(26)23(14)11-18;3-2(4,5)1(6)7/h4,6,12H,2-3,5,7-11H2,1H3;(H,6,7)
InChIKeyVOVRMNAHQYAPRK-UHFFFAOYSA-N
XLogP0.27
TPSA132.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 155859804) is 2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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(CC4CC4)c(=O)c(=O)n3C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(cyclopropylmethyl)-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 VOVRMNAHQYAPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3.C2HF3O2/c1-21-13(4-6-19-21)15(25)22-7-5-18(10-22)8-14-20-24(9-12-2-3-12)17(27)16(26)23(14)11-18;3-2(4,5)1(6)7/h4,6,12H,2-3,5,7-11H2,1H3;(H,6,7).
What are the key properties of 2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 484.44 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-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 155859804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).