1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 30799
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1(c(cc(n1)C)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(cc1N)C
• InChI: InChI=1S/C11H13N3O/c1-8-7-11(12)14(13-8)9-3-5-10(15-2)6-4-9/h3-7H,12H2,1-2H3
• InChIKey: YQSZHCXCUDINAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(4-methoxyphenyl)-5-methylpyrazol-3-amine
• Synonyms: 1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-amine; 1-(4-Methoxyphenyl)-3-methyl-1H-pyrazol-5-ylamine

Database IDs

• CAS Number: 91331-86-1
• MDL Number: MFCD02091541
• PubChem SID: 160994106
• PubChem CID: 5155686

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2813276
• LogD (pH = 7.4): 1.2929777
• Log P: 1.2931283
• Molar Refractivity: 59.4281 cm^3
• Polarizability: 22.815603 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%