5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid

C8H8F3N3O2 — CID 83918930

IUPAC5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2c1CN(CC(F)(F)F)C2
InChIInChI=1S/C8H8F3N3O2/c9-8(10,11)3-14-1-4-5(2-14)12-13-6(4)7(15)16/h1-3H2,(H,12,13)(H,15,16)
InChIKeyQPSCMRXKJJEDPG-UHFFFAOYSA-N
MW235.16 g/mol
LogP0.99
Rot. Bonds2

About 5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid

5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 83918930) has the molecular formula C8H8F3N3O2 and a molecular weight of 235.16 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid
PubChem CID83918930
Molecular FormulaC8H8F3N3O2
Molecular Weight235.16 g/mol
Exact Mass235.06
IUPAC Name5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2c1CN(CC(F)(F)F)C2
InChIInChI=1S/C8H8F3N3O2/c9-8(10,11)3-14-1-4-5(2-14)12-13-6(4)7(15)16/h1-3H2,(H,12,13)(H,15,16)
InChIKeyQPSCMRXKJJEDPG-UHFFFAOYSA-N
XLogP0.99
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid (CID 83918930) is 5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid is O=C(O)c1n[nH]c2c1CN(CC(F)(F)F)C2.
What is the InChIKey of 5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is QPSCMRXKJJEDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O2/c9-8(10,11)3-14-1-4-5(2-14)12-13-6(4)7(15)16/h1-3H2,(H,12,13)(H,15,16).
What are the key properties of 5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid?
5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 235.16 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 83918930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).