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

• ChemBase ID: 31521
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: c1(c([nH]nc1COC)N)c1ccc(cc1)C.Cl
• Canonical SMILES: COCc1n[nH]c(c1c1ccc(cc1)C)N.Cl
• InChI: InChI=1S/C12H15N3O.ClH/c1-8-3-5-9(6-4-8)11-10(7-16-2)14-15-12(11)13;/h3-6H,7H2,1-2H3,(H3,13,14,15);1H
• InChIKey: SXBPCEJCNURBHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506582
• PubChem SID: 160994828
• PubChem CID: 46736513

CALCULATED PROPERTIES

• Acid pKa: 13.945387
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6552072
• LogD (pH = 7.4): 1.655684
• Log P: 1.6556902
• Molar Refractivity: 64.9214 cm^3
• Polarizability: 25.368248 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