4-(1-methyl-1H-pyrazol-4-yl)quinoline

• ChemBase ID: 275021
• Molecular Formular: C13H11N3
• Molecular Mass: 209.24654
• Monoisotopic Mass: 209.09529737
• SMILES: c1(cn(nc1)C)c1c2c(ncc1)cccc2
• Canonical SMILES: Cn1ncc(c1)c1ccnc2c1cccc2
• InChI: InChI=1S/C13H11N3/c1-16-9-10(8-15-16)11-6-7-14-13-5-3-2-4-12(11)13/h2-9H,1H3
• InChIKey: XEWVETHGIYLHIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC Traditional name: 4-(1-methylpyrazol-4-yl)quinoline
• Synonyms: 4-(1-methyl-1H-pyrazol-4-yl)quinoline

Database IDs

• MDL Number: MFCD03646954
• PubChem SID: 164330931
• PubChem CID: 3654912

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1953263
• LogD (pH = 7.4): 2.20585
• Log P: 2.2059858
• Molar Refractivity: 74.0189 cm^3
• Polarizability: 26.610723 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.131

Product Information

• Purity: 95%