3-(methoxymethyl)-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one

C14H12F3N3O2 — CID 56588832

IUPAC3-(methoxymethyl)-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCOCc1[nH]nc2c1C(c1cccc(C(F)(F)F)c1)NC2=O
InChIInChI=1S/C14H12F3N3O2/c1-22-6-9-10-11(18-13(21)12(10)20-19-9)7-3-2-4-8(5-7)14(15,16)17/h2-5,11H,6H2,1H3,(H,18,21)(H,19,20)
InChIKeyVHABDKPDIFIVIS-UHFFFAOYSA-N
MW311.26 g/mol
LogP2.41
Rot. Bonds3

About 3-(methoxymethyl)-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one

3-(methoxymethyl)-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one (PubChem CID 56588832) has the molecular formula C14H12F3N3O2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 3-(methoxymethyl)-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-(methoxymethyl)-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one
PubChem CID56588832
Molecular FormulaC14H12F3N3O2
Molecular Weight311.26 g/mol
Exact Mass311.09
IUPAC Name3-(methoxymethyl)-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCOCc1[nH]nc2c1C(c1cccc(C(F)(F)F)c1)NC2=O
InChIInChI=1S/C14H12F3N3O2/c1-22-6-9-10-11(18-13(21)12(10)20-19-9)7-3-2-4-8(5-7)14(15,16)17/h2-5,11H,6H2,1H3,(H,18,21)(H,19,20)
InChIKeyVHABDKPDIFIVIS-UHFFFAOYSA-N
XLogP2.41
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-(methoxymethyl)-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one (CID 56588832) is 3-(methoxymethyl)-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-(methoxymethyl)-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-(methoxymethyl)-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one is COCc1[nH]nc2c1C(c1cccc(C(F)(F)F)c1)NC2=O.
What is the InChIKey of 3-(methoxymethyl)-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is VHABDKPDIFIVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2/c1-22-6-9-10-11(18-13(21)12(10)20-19-9)7-3-2-4-8(5-7)14(15,16)17/h2-5,11H,6H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 3-(methoxymethyl)-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one?
3-(methoxymethyl)-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 311.26 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 56588832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).