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

• ChemBase ID: 814587
• Molecular Formular: C11H12ClN3O
• Molecular Mass: 237.68548
• Monoisotopic Mass: 237.0668897
• SMILES: n1(nc(cc1N)COC)c1ccc(cc1)Cl
• Canonical SMILES: COCc1nn(c(c1)N)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H12ClN3O/c1-16-7-9-6-11(13)15(14-9)10-4-2-8(12)3-5-10/h2-6H,7,13H2,1H3
• InChIKey: SMJYEGFCNXOHRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1140-60-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8804184
• LogD (pH = 7.4): 1.8807188
• Log P: 1.8807226
• Molar Refractivity: 64.2231 cm^3
• Polarizability: 24.767298 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%