4-[(3R,3aR)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-3-yl]phenol

Details

• Internal ID: 91e039e5-5640-463c-b5f3-4ff8e8b8890d
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: 4-[(3R,3aR)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-3-yl]phenol
• SMILES (Canonical): C1CC2C(C=NN2C1)C3=CC=C(C=C3)O
• SMILES (Isomeric): C1C[C@@H]2[C@H](C=NN2C1)C3=CC=C(C=C3)O
• InChI: InChI=1S/C12H14N2O/c15-10-5-3-9(4-6-10)11-8-13-14-7-1-2-12(11)14/h3-6,8,11-12,15H,1-2,7H2/t11-,12-/m1/s1
• InChI Key: NEEOKQLSZSUUPP-VXGBXAGGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄N₂O
• Molecular Weight: 202.25 g/mol
• Exact Mass: 202.110613074 g/mol
• Topological Polar Surface Area (TPSA): 35.80 Ų
• XlogP: 1.90

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	91.86%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.63%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.07%	91.11%
CHEMBL2581	P07339	Cathepsin D	86.96%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.52%	95.56%
CHEMBL238	Q01959	Dopamine transporter	85.38%	95.88%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.00%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.78%	93.40%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.88%	99.18%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.85%	93.10%

Plants that contains it

• Newbouldia laevis

Cross-Links

• PubChem: 162865203
• LOTUS: LTS0134509
• wikiData: Q105177863