(2S)-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3,3,3-trifluoro-2-hydroxypropan-1-one

C8H8F3N3O2 — CID 156873775

IUPAC(2S)-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3,3,3-trifluoro-2-hydroxypropan-1-one
SMILESO=C([C@H](O)C(F)(F)F)N1Cc2cn[nH]c2C1
InChIInChI=1S/C8H8F3N3O2/c9-8(10,11)6(15)7(16)14-2-4-1-12-13-5(4)3-14/h1,6,15H,2-3H2,(H,12,13)/t6-/m0/s1
InChIKeySWFVINANHWRSKG-LURJTMIESA-N
MW235.16 g/mol
LogP0.18
Rot. Bonds1

About (2S)-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3,3,3-trifluoro-2-hydroxypropan-1-one

(2S)-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3,3,3-trifluoro-2-hydroxypropan-1-one (PubChem CID 156873775) has the molecular formula C8H8F3N3O2 and a molecular weight of 235.16 g/mol. Its IUPAC name is (2S)-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3,3,3-trifluoro-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3,3,3-trifluoro-2-hydroxypropan-1-one
PubChem CID156873775
Molecular FormulaC8H8F3N3O2
Molecular Weight235.16 g/mol
Exact Mass235.06
IUPAC Name(2S)-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3,3,3-trifluoro-2-hydroxypropan-1-one
SMILESO=C([C@H](O)C(F)(F)F)N1Cc2cn[nH]c2C1
InChIInChI=1S/C8H8F3N3O2/c9-8(10,11)6(15)7(16)14-2-4-1-12-13-5(4)3-14/h1,6,15H,2-3H2,(H,12,13)/t6-/m0/s1
InChIKeySWFVINANHWRSKG-LURJTMIESA-N
XLogP0.18
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3,3,3-trifluoro-2-hydroxypropan-1-one?
The IUPAC name of (2S)-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3,3,3-trifluoro-2-hydroxypropan-1-one (CID 156873775) is (2S)-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3,3,3-trifluoro-2-hydroxypropan-1-one.
What is the SMILES notation for (2S)-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3,3,3-trifluoro-2-hydroxypropan-1-one?
The canonical SMILES for (2S)-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3,3,3-trifluoro-2-hydroxypropan-1-one is O=C([C@H](O)C(F)(F)F)N1Cc2cn[nH]c2C1.
What is the InChIKey of (2S)-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3,3,3-trifluoro-2-hydroxypropan-1-one?
The InChIKey is SWFVINANHWRSKG-LURJTMIESA-N. The full InChI is InChI=1S/C8H8F3N3O2/c9-8(10,11)6(15)7(16)14-2-4-1-12-13-5(4)3-14/h1,6,15H,2-3H2,(H,12,13)/t6-/m0/s1.
What are the key properties of (2S)-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3,3,3-trifluoro-2-hydroxypropan-1-one?
(2S)-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3,3,3-trifluoro-2-hydroxypropan-1-one has a molecular weight of 235.16 g/mol, XLogP of 0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3,3,3-trifluoro-2-hydroxypropan-1-one is sourced from PubChem (CID 156873775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).