(3R,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole

Details

• Internal ID: 1862bd64-0d87-4e34-8cc3-533ea71bd1ad
• Taxonomy: Organoheterocyclic compounds > Pyrrolopyrazoles
• IUPAC Name: (3R,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole
• SMILES (Canonical): C1CC2C(C=NN2C1)C3=CC=CC=C3
• SMILES (Isomeric): C1C[C@@H]2[C@H](C=NN2C1)C3=CC=CC=C3
• InChI: InChI=1S/C12H14N2/c1-2-5-10(6-3-1)11-9-13-14-8-4-7-12(11)14/h1-3,5-6,9,11-12H,4,7-8H2/t11-,12-/m1/s1
• InChI Key: XJHPTHQMBVNRGO-VXGBXAGGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄N₂
• Molecular Weight: 186.25 g/mol
• Exact Mass: 186.115698455 g/mol
• Topological Polar Surface Area (TPSA): 15.60 Ų
• XlogP: 2.20

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
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.01%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	88.66%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.60%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.78%	96.09%
CHEMBL5805	Q9NR97	Toll-like receptor 8	85.88%	96.25%
CHEMBL2581	P07339	Cathepsin D	85.74%	98.95%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	84.06%	91.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.05%	97.09%
CHEMBL238	Q01959	Dopamine transporter	82.39%	95.88%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.48%	95.89%

Plants that contains it

• Newbouldia laevis

Cross-Links

• PubChem: 102138746
• LOTUS: LTS0272774
• wikiData: Q105328968