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

• ChemBase ID: 275020
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: N1C(c2c[nH]nc2)CCc2c1cccc2
• Canonical SMILES: c1ccc2c(c1)NC(CC2)c1c[nH]nc1
• InChI: InChI=1S/C12H13N3/c1-2-4-11-9(3-1)5-6-12(15-11)10-7-13-14-8-10/h1-4,7-8,12,15H,5-6H2,(H,13,14)
• InChIKey: PKJBZGLJKAYQKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18839064
• PubChem SID: 164330930
• PubChem CID: 54593479

CALCULATED PROPERTIES

• Acid pKa: 14.185202
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.014266
• LogD (pH = 7.4): 2.0188465
• Log P: 2.0189054
• Molar Refractivity: 62.1326 cm^3
• Polarizability: 22.588335 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.722

Product Information

• Purity: 95%