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

• ChemBase ID: 28097
• Molecular Formular: C11H12ClN3O
• Molecular Mass: 237.68548
• Monoisotopic Mass: 237.0668897
• SMILES: c1(c([nH]nc1COC)N)c1ccc(cc1)Cl
• Canonical SMILES: COCc1n[nH]c(c1c1ccc(cc1)Cl)N
• InChI: InChI=1S/C11H12ClN3O/c1-16-6-9-10(11(13)15-14-9)7-2-4-8(12)5-3-7/h2-5H,6H2,1H3,(H3,13,14,15)
• InChIKey: RUOLMSGFFDAALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 895010-44-3
• MDL Number: MFCD06135857
• PubChem SID: 160991404
• PubChem CID: 16653083

CALCULATED PROPERTIES

• Acid pKa: 13.88204
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7458405
• LogD (pH = 7.4): 1.7463074
• Log P: 1.7463136
• Molar Refractivity: 64.685 cm^3
• Polarizability: 25.44872 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false