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

• ChemBase ID: 814586
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1(nc(cc1N)COC)c1ccccc1
• Canonical SMILES: COCc1nn(c(c1)N)c1ccccc1
• InChI: InChI=1S/C11H13N3O/c1-15-8-9-7-11(12)14(13-9)10-5-3-2-4-6-10/h2-7H,8,12H2,1H3
• InChIKey: DSVVTTONZVOBII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1430-74-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2763737
• LogD (pH = 7.4): 1.2766742
• Log P: 1.276678
• Molar Refractivity: 59.4183 cm^3
• Polarizability: 22.911257 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%