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

• ChemBase ID: 275019
• Molecular Formular: C13H15N3
• Molecular Mass: 213.2783
• Monoisotopic Mass: 213.1265975
• SMILES: c1(cn(nc1)C)C1Nc2c(CC1)cccc2
• Canonical SMILES: Cn1ncc(c1)C1CCc2c(N1)cccc2
• InChI: InChI=1S/C13H15N3/c1-16-9-11(8-14-16)13-7-6-10-4-2-3-5-12(10)15-13/h2-5,8-9,13,15H,6-7H2,1H3
• InChIKey: BOFRZRNYLNLNQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18839063
• PubChem SID: 164330929
• PubChem CID: 54593478

CALCULATED PROPERTIES

• Acid pKa: 19.873972
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1379747
• LogD (pH = 7.4): 2.142523
• Log P: 2.1425815
• Molar Refractivity: 77.3486 cm^3
• Polarizability: 24.350447 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.738

Product Information

• Purity: 95%