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

C7H6F3N3O2 — CID 166771258

IUPAC3-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid
SMILESO=C(O)N1Cc2[nH]nc(C(F)(F)F)c2C1
InChIInChI=1S/C7H6F3N3O2/c8-7(9,10)5-3-1-13(6(14)15)2-4(3)11-12-5/h1-2H2,(H,11,12)(H,14,15)
InChIKeyDNBZAGIVHZNEQS-UHFFFAOYSA-N
MW221.14 g/mol
LogP1.42
Rot. Bonds

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

3-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid (PubChem CID 166771258) has the molecular formula C7H6F3N3O2 and a molecular weight of 221.14 g/mol. Its IUPAC name is 3-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid
PubChem CID166771258
Molecular FormulaC7H6F3N3O2
Molecular Weight221.14 g/mol
Exact Mass221.04
IUPAC Name3-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid
SMILESO=C(O)N1Cc2[nH]nc(C(F)(F)F)c2C1
InChIInChI=1S/C7H6F3N3O2/c8-7(9,10)5-3-1-13(6(14)15)2-4(3)11-12-5/h1-2H2,(H,11,12)(H,14,15)
InChIKeyDNBZAGIVHZNEQS-UHFFFAOYSA-N
XLogP1.42
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The IUPAC name of 3-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid (CID 166771258) is 3-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid is O=C(O)N1Cc2[nH]nc(C(F)(F)F)c2C1.
What is the InChIKey of 3-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The InChIKey is DNBZAGIVHZNEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3O2/c8-7(9,10)5-3-1-13(6(14)15)2-4(3)11-12-5/h1-2H2,(H,11,12)(H,14,15).
What are the key properties of 3-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid?
3-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid has a molecular weight of 221.14 g/mol, XLogP of 1.42, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid is sourced from PubChem (CID 166771258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).