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

• ChemBase ID: 117960
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: c1(c([nH]nc1COC)N)c1ccccc1
• Canonical SMILES: COCc1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C11H13N3O/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)
• InChIKey: REIKKMUTPQYVNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 895042-86-1
• MDL Number: MFCD06135852; MFCD20503035
• PubChem SID: 162099100
• PubChem CID: 6456680

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

Physical Property

• Partition Coefficient: 2.242
• Hydrophobicity(logP): 1.23

Product Information

• Purity: 95%; 95+%