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

• ChemBase ID: 120987
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: c1(c([nH]nc1COC)N)c1cc(OC)ccc1
• Canonical SMILES: COCc1n[nH]c(c1c1cccc(c1)OC)N
• InChI: InChI=1S/C12H15N3O2/c1-16-7-10-11(12(13)15-14-10)8-4-3-5-9(6-8)17-2/h3-6H,7H2,1-2H3,(H3,13,14,15)
• InChIKey: KBJZOEPUZZKMOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215340
• PubChem CID: 30033146

CALCULATED PROPERTIES

• Acid pKa: 13.805478
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.98413664
• LogD (pH = 7.4): 0.9845916
• Log P: 0.98459756
• Molar Refractivity: 66.3434 cm^3
• Polarizability: 26.106215 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true