3-(methoxymethyl)-4-phenyl-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 31704
• Molecular Formular: C11H14ClN3O
• Molecular Mass: 239.70136
• Monoisotopic Mass: 239.08253976
• SMILES: c1(c([nH]nc1COC)N)c1ccccc1.Cl
• Canonical SMILES: COCc1n[nH]c(c1c1ccccc1)N.Cl
• InChI: InChI=1S/C11H13N3O.ClH/c1-15-7-9-10(11(12)14-13-9)8-5-3-2-4-6-8;/h2-6H,7H2,1H3,(H3,12,13,14);1H
• InChIKey: HJGSHGQJJHHCJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxymethyl)-4-phenyl-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 5-(methoxymethyl)-4-phenyl-2H-pyrazol-3-amine hydrochloride
• Synonyms: 5-Methoxymethyl-4-phenyl-2H-pyrazol-3-ylamine hydrochloride; 3-(methoxymethyl)-4-phenyl-1H-pyrazol-5-amine hydrochloride

Database IDs

• MDL Number: MFCD11506603
• PubChem SID: 160995011
• PubChem CID: 46736532

CALCULATED PROPERTIES

• Acid pKa: 13.88661
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1417954
• LogD (pH = 7.4): 1.1422627
• Log P: 1.1422689
• Molar Refractivity: 59.8802 cm^3
• Polarizability: 23.60338 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl