3-[3-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole

C12H10F3N3O — CID 166652309

IUPAC3-[3-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
SMILESFC(F)(F)Oc1cccc(-c2n[nH]c3c2CNC3)c1
InChIInChI=1S/C12H10F3N3O/c13-12(14,15)19-8-3-1-2-7(4-8)11-9-5-16-6-10(9)17-18-11/h1-4,16H,5-6H2,(H,17,18)
InChIKeyMYVCSVZMKNPKIB-UHFFFAOYSA-N
MW269.23 g/mol
LogP2.58
Rot. Bonds2

About 3-[3-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole

3-[3-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole (PubChem CID 166652309) has the molecular formula C12H10F3N3O and a molecular weight of 269.23 g/mol. Its IUPAC name is 3-[3-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole.

Molecular Properties

Compound Name3-[3-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
PubChem CID166652309
Molecular FormulaC12H10F3N3O
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name3-[3-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
SMILESFC(F)(F)Oc1cccc(-c2n[nH]c3c2CNC3)c1
InChIInChI=1S/C12H10F3N3O/c13-12(14,15)19-8-3-1-2-7(4-8)11-9-5-16-6-10(9)17-18-11/h1-4,16H,5-6H2,(H,17,18)
InChIKeyMYVCSVZMKNPKIB-UHFFFAOYSA-N
XLogP2.58
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
The IUPAC name of 3-[3-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole (CID 166652309) is 3-[3-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole.
What is the SMILES notation for 3-[3-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
The canonical SMILES for 3-[3-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole is FC(F)(F)Oc1cccc(-c2n[nH]c3c2CNC3)c1.
What is the InChIKey of 3-[3-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
The InChIKey is MYVCSVZMKNPKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O/c13-12(14,15)19-8-3-1-2-7(4-8)11-9-5-16-6-10(9)17-18-11/h1-4,16H,5-6H2,(H,17,18).
What are the key properties of 3-[3-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
3-[3-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole has a molecular weight of 269.23 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole is sourced from PubChem (CID 166652309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).