1-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-amine

• ChemBase ID: 17380
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1(Cc2ccc(cc2)OC)c(ccn1)N
• Canonical SMILES: COc1ccc(cc1)Cn1nccc1N
• InChI: InChI=1S/C11H13N3O/c1-15-10-4-2-9(3-5-10)8-14-11(12)6-7-13-14/h2-7H,8,12H2,1H3
• InChIKey: JEBIFRSQWFZFMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-[(4-methoxyphenyl)methyl]pyrazol-3-amine
• Synonyms: 2-(4-Methoxy-benzyl)-2H-pyrazol-3-ylamine; 1-(4-Methoxybenzyl)-1H-pyrazol-5-amine

Database IDs

• CAS Number: 3528-45-8
• MDL Number: MFCD03596770
• PubChem SID: 160980687
• PubChem CID: 3161262

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2248763
• LogD (pH = 7.4): 1.2282299
• Log P: 1.2282728
• Molar Refractivity: 69.9909 cm^3
• Polarizability: 22.139153 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%