3,5-dimethyl-1-(naphthalen-1-ylmethyl)-1H-pyrazol-4-amine

• ChemBase ID: 122242
• Molecular Formular: C16H17N3
• Molecular Mass: 251.32628
• Monoisotopic Mass: 251.14224756
• SMILES: n1(nc(c(c1C)N)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: Cc1nn(c(c1N)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C16H17N3/c1-11-16(17)12(2)19(18-11)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9H,10,17H2,1-2H3
• InChIKey: LCEXUJXGSMXTAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-(naphthalen-1-ylmethyl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-amine
• Synonyms: 3,5-dimethyl-1-(naphthalen-1-ylmethyl)-1H-pyrazol-4-amine

Database IDs

• PubChem SID: 162216595
• PubChem CID: 588259

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6161451
• LogD (pH = 7.4): 2.6170497
• Log P: 2.6170614
• Molar Refractivity: 90.4658 cm^3
• Polarizability: 30.72638 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true