3-(naphthalen-1-yl)-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 30545
• Molecular Formular: C13H12ClN3
• Molecular Mass: 245.70748
• Monoisotopic Mass: 245.07197508
• SMILES: c1(cc([nH]n1)N)c1c2c(ccc1)cccc2.Cl
• Canonical SMILES: Nc1[nH]nc(c1)c1cccc2c1cccc2.Cl
• InChI: InChI=1S/C13H11N3.ClH/c14-13-8-12(15-16-13)11-7-3-5-9-4-1-2-6-10(9)11;/h1-8H,(H3,14,15,16);1H
• InChIKey: PQSGMQLQAIHSES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-1-yl)-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 5-(naphthalen-1-yl)-2H-pyrazol-3-amine hydrochloride
• Synonyms: 5-Naphthalen-1-yl-2H-pyrazol-3-ylamine hydrochloride

Database IDs

• MDL Number: MFCD05256463
• PubChem SID: 160993852
• PubChem CID: 16495441

CALCULATED PROPERTIES

• Acid pKa: 14.212193
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5565176
• LogD (pH = 7.4): 2.560299
• Log P: 2.5603473
• Molar Refractivity: 64.9135 cm^3
• Polarizability: 26.891743 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false