1-[(2-methoxyphenyl)methyl]-1H-pyrazol-5-amine

• ChemBase ID: 17381
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: c1(c(cccc1)OC)Cn1c(ccn1)N
• Canonical SMILES: COc1ccccc1Cn1nccc1N
• InChI: InChI=1S/C11H13N3O/c1-15-10-5-3-2-4-9(10)8-14-11(12)6-7-13-14/h2-7H,8,12H2,1H3
• InChIKey: NDPAXNCKZIOPJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3528-46-9
• MDL Number: MFCD07186334
• PubChem SID: 160980688
• PubChem CID: 3161263

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2248831
• LogD (pH = 7.4): 1.22823
• Log P: 1.2282728
• Molar Refractivity: 69.9909 cm^3
• Polarizability: 22.140825 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