3-(1H-pyrazol-1-yl)-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 283933
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: n1(C2Cc3c(NC2)cccc3)nccc1
• Canonical SMILES: c1ccc2c(c1)CC(CN2)n1cccn1
• InChI: InChI=1S/C12H13N3/c1-2-5-12-10(4-1)8-11(9-13-12)15-7-3-6-14-15/h1-7,11,13H,8-9H2
• InChIKey: CATQCGCHENXPMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-yl)-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 3-(pyrazol-1-yl)-1,2,3,4-tetrahydroquinoline
• Synonyms: 3-(1H-pyrazol-1-yl)-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD14632029
• PubChem SID: 180669464
• PubChem CID: 54595801

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7623469
• LogD (pH = 7.4): 1.7750955
• Log P: 1.7752604
• Molar Refractivity: 72.224 cm^3
• Polarizability: 22.509169 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 1.677

Product Information

• Purity: 95%