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

• ChemBase ID: 275024
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: c1(C2c3c(NCC2)cccc3)c[nH]nc1
• Canonical SMILES: c1ccc2c(c1)C(CCN2)c1c[nH]nc1
• InChI: InChI=1S/C12H13N3/c1-2-4-12-11(3-1)10(5-6-13-12)9-7-14-15-8-9/h1-4,7-8,10,13H,5-6H2,(H,14,15)
• InChIKey: QEMNUCRXYBSWFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18839066
• PubChem SID: 164330934
• PubChem CID: 54593481

CALCULATED PROPERTIES

• Acid pKa: 15.070658
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6146553
• LogD (pH = 7.4): 1.6549495
• Log P: 1.6554881
• Molar Refractivity: 62.4934 cm^3
• Polarizability: 22.588709 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.612

Product Information

• Purity: 95%