3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 30546
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: c1(cc([nH]n1)N)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]c(c1)N
• InChI: InChI=1S/C11H13N3O2/c1-15-7-3-4-8(10(5-7)16-2)9-6-11(12)14-13-9/h3-6H,1-2H3,(H3,12,13,14)
• InChIKey: GKDOSTMBUQLZNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(2,4-dimethoxyphenyl)-2H-pyrazol-3-amine
• Synonyms: 3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-amine; 5-(2,4-Dimethoxy-phenyl)-2H-pyrazol-3-ylamine

Database IDs

• MDL Number: MFCD02664240
• PubChem SID: 160993853
• PubChem CID: 3772691

CALCULATED PROPERTIES

• Acid pKa: 14.127976
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2527612
• LogD (pH = 7.4): 1.255493
• Log P: 1.255528
• Molar Refractivity: 61.3897 cm^3
• Polarizability: 24.25218 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false