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

• ChemBase ID: 18695
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: c1(c([nH]nc1COC)N)c1ccc(cc1)OC
• Canonical SMILES: COCc1n[nH]c(c1c1ccc(cc1)OC)N
• InChI: InChI=1S/C12H15N3O2/c1-16-7-10-11(12(13)15-14-10)8-3-5-9(17-2)6-4-8/h3-6H,7H2,1-2H3,(H3,13,14,15)
• InChIKey: UDTOQOFLFBUBPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxymethyl)-4-(4-methoxyphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(methoxymethyl)-4-(4-methoxyphenyl)-2H-pyrazol-3-amine
• Synonyms: 3-(methoxymethyl)-4-(4-methoxyphenyl)-1H-pyrazol-5-amine; 5-Methoxymethyl-4-(4-methoxy-phenyl)-2H-pyrazol-3-ylamine

Database IDs

• CAS Number: 895010-30-7
• MDL Number: MFCD20503036; MFCD06135856
• PubChem SID: 160982002
• PubChem CID: 6501942

CALCULATED PROPERTIES

• Acid pKa: 13.980082
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.984108
• LogD (pH = 7.4): 0.9845913
• Log P: 0.98459756
• Molar Refractivity: 66.3434 cm^3
• Polarizability: 26.103142 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false