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

• ChemBase ID: 31815
• Molecular Formular: C11H13ClFN3O
• Molecular Mass: 257.6918232
• Monoisotopic Mass: 257.07311795
• SMILES: c1(c([nH]nc1COC)N)c1ccc(cc1)F.Cl
• Canonical SMILES: COCc1n[nH]c(c1c1ccc(cc1)F)N.Cl
• InChI: InChI=1S/C11H12FN3O.ClH/c1-16-6-9-10(11(13)15-14-9)7-2-4-8(12)5-3-7;/h2-5H,6H2,1H3,(H3,13,14,15);1H
• InChIKey: GRMPTGKERMSMJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506613
• PubChem SID: 160995122
• PubChem CID: 45598997

CALCULATED PROPERTIES

• Acid pKa: 13.932747
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2844896
• LogD (pH = 7.4): 1.2849646
• Log P: 1.2849708
• Molar Refractivity: 60.0966 cm^3
• Polarizability: 23.239664 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