5-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid

C17H16F3N3O3 — CID 167978418

IUPAC5-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid
SMILESCC(C)(c1cccc(C(=O)N2Cc3[nH]ncc3C2C(=O)O)c1)C(F)(F)F
InChIInChI=1S/C17H16F3N3O3/c1-16(2,17(18,19)20)10-5-3-4-9(6-10)14(24)23-8-12-11(7-21-22-12)13(23)15(25)26/h3-7,13H,8H2,1-2H3,(H,21,22)(H,25,26)
InChIKeyFOQXLJDZIQOWCU-UHFFFAOYSA-N
MW367.33 g/mol
LogP3.03
Rot. Bonds3

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

5-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid (PubChem CID 167978418) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is 5-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid
PubChem CID167978418
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name5-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid
SMILESCC(C)(c1cccc(C(=O)N2Cc3[nH]ncc3C2C(=O)O)c1)C(F)(F)F
InChIInChI=1S/C17H16F3N3O3/c1-16(2,17(18,19)20)10-5-3-4-9(6-10)14(24)23-8-12-11(7-21-22-12)13(23)15(25)26/h3-7,13H,8H2,1-2H3,(H,21,22)(H,25,26)
InChIKeyFOQXLJDZIQOWCU-UHFFFAOYSA-N
XLogP3.03
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid?
The IUPAC name of 5-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid (CID 167978418) is 5-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid is CC(C)(c1cccc(C(=O)N2Cc3[nH]ncc3C2C(=O)O)c1)C(F)(F)F.
What is the InChIKey of 5-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid?
The InChIKey is FOQXLJDZIQOWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c1-16(2,17(18,19)20)10-5-3-4-9(6-10)14(24)23-8-12-11(7-21-22-12)13(23)15(25)26/h3-7,13H,8H2,1-2H3,(H,21,22)(H,25,26).
What are the key properties of 5-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid?
5-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid has a molecular weight of 367.33 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid is sourced from PubChem (CID 167978418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).