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

• ChemBase ID: 31816
• Molecular Formular: C11H13Cl2N3O
• Molecular Mass: 274.14642
• Monoisotopic Mass: 273.04356741
• SMILES: c1(c([nH]nc1COC)N)c1cc(Cl)ccc1.Cl
• Canonical SMILES: COCc1n[nH]c(c1c1cccc(c1)Cl)N.Cl
• InChI: InChI=1S/C11H12ClN3O.ClH/c1-16-6-9-10(11(13)15-14-9)7-3-2-4-8(12)5-7;/h2-5H,6H2,1H3,(H3,13,14,15);1H
• InChIKey: WRFKUDFNQCIWAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506614
• PubChem SID: 160995123
• PubChem CID: 45596508

CALCULATED PROPERTIES

• Acid pKa: 13.826109
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7458491
• LogD (pH = 7.4): 1.7463075
• Log P: 1.7463136
• Molar Refractivity: 64.685 cm^3
• Polarizability: 25.449198 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