3-methyl-1-(4-methylquinolin-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 311204
• Molecular Formular: C14H14N4
• Molecular Mass: 238.28776
• Monoisotopic Mass: 238.12184647
• SMILES: n1(c(cc(n1)C)N)c1nc2c(c(c1)C)cccc2
• Canonical SMILES: Cc1nn(c(c1)N)c1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C14H14N4/c1-9-7-14(18-13(15)8-10(2)17-18)16-12-6-4-3-5-11(9)12/h3-8H,15H2,1-2H3
• InChIKey: MRXLQLYHWDBUCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(4-methylquinolin-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-methyl-2-(4-methylquinolin-2-yl)pyrazol-3-amine
• Synonyms: 3-methyl-1-(4-methyl-2-quinolinyl)-1H-pyrazol-5-amine

Database IDs

• CAS Number: 307342-03-6
• MDL Number: MFCD01464873

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7086656
• LogD (pH = 7.4): 2.7162356
• Log P: 2.7163332
• Molar Refractivity: 72.2409 cm^3
• Polarizability: 28.036995 Å^3
• Polar Surface Area: 56.73 Å^2