4-(3,4-diethoxyphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 78503
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: [nH]1c(c(c2ccc(c(c2)OCC)OCC)cn1)N
• Canonical SMILES: CCOc1cc(ccc1OCC)c1cn[nH]c1N
• InChI: InChI=1S/C13H17N3O2/c1-3-17-11-6-5-9(7-12(11)18-4-2)10-8-15-16-13(10)14/h5-8H,3-4H2,1-2H3,(H3,14,15,16)
• InChIKey: IKBPNRDKUUNIAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-diethoxyphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-(3,4-diethoxyphenyl)-2H-pyrazol-3-amine
• Synonyms: 4-(3,4-Diethoxyphenyl)-2H-pyrazol-3-ylamine; 5-Amino-4-(3,4-diethoxyphenyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD08056195
• PubChem SID: 162043269
• PubChem CID: 5200270

CALCULATED PROPERTIES

• Acid pKa: 14.076752
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5810097
• LogD (pH = 7.4): 1.5832647
• Log P: 1.5832936
• Molar Refractivity: 71.2589 cm^3
• Polarizability: 27.935667 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive