5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylic acid

C13H16F3N3O4 — CID 165474615

IUPAC5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2nn(CC(F)(F)F)cc2C1C(=O)O
InChIInChI=1S/C13H16F3N3O4/c1-12(2,3)23-11(22)19-5-8-7(9(19)10(20)21)4-18(17-8)6-13(14,15)16/h4,9H,5-6H2,1-3H3,(H,20,21)
InChIKeyXUGNNIUTYYXZRK-UHFFFAOYSA-N
MW335.28 g/mol
LogP2.32
Rot. Bonds2

About 5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylic acid

5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylic acid (PubChem CID 165474615) has the molecular formula C13H16F3N3O4 and a molecular weight of 335.28 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylic acid
PubChem CID165474615
Molecular FormulaC13H16F3N3O4
Molecular Weight335.28 g/mol
Exact Mass335.11
IUPAC Name5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2nn(CC(F)(F)F)cc2C1C(=O)O
InChIInChI=1S/C13H16F3N3O4/c1-12(2,3)23-11(22)19-5-8-7(9(19)10(20)21)4-18(17-8)6-13(14,15)16/h4,9H,5-6H2,1-3H3,(H,20,21)
InChIKeyXUGNNIUTYYXZRK-UHFFFAOYSA-N
XLogP2.32
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylic acid (CID 165474615) is 5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylic acid is CC(C)(C)OC(=O)N1Cc2nn(CC(F)(F)F)cc2C1C(=O)O.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylic acid?
The InChIKey is XUGNNIUTYYXZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O4/c1-12(2,3)23-11(22)19-5-8-7(9(19)10(20)21)4-18(17-8)6-13(14,15)16/h4,9H,5-6H2,1-3H3,(H,20,21).
What are the key properties of 5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylic acid?
5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylic acid has a molecular weight of 335.28 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylic acid is sourced from PubChem (CID 165474615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).