5-(1H-pyrazol-1-yl)-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 282174
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: n1(c2c3c(NCCC3)ccc2)nccc1
• Canonical SMILES: C1CNc2c(C1)c(ccc2)n1cccn1
• InChI: InChI=1S/C12H13N3/c1-5-11-10(4-2-7-13-11)12(6-1)15-9-3-8-14-15/h1,3,5-6,8-9,13H,2,4,7H2
• InChIKey: MTVVCDXZHJKYBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-pyrazol-1-yl)-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 5-(pyrazol-1-yl)-1,2,3,4-tetrahydroquinoline
• Synonyms: 5-(1H-pyrazol-1-yl)-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD17167267
• PubChem SID: 180667705
• PubChem CID: 50986278

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9213645
• LogD (pH = 7.4): 2.014965
• Log P: 2.0162997
• Molar Refractivity: 62.5241 cm^3
• Polarizability: 23.279976 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.681

Product Information

• Purity: 95%