ethyl 3-amino-1-(6-chloropyridazin-3-yl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 81567
• Molecular Formular: C10H10ClN5O2
• Molecular Mass: 267.6717
• Monoisotopic Mass: 267.05230227
• SMILES: n1(c2ccc(nn2)Cl)cc(c(n1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(nc1N)c1ccc(nn1)Cl
• InChI: InChI=1S/C10H10ClN5O2/c1-2-18-10(17)6-5-16(15-9(6)12)8-4-3-7(11)13-14-8/h3-5H,2H2,1H3,(H2,12,15)
• InChIKey: LKVSDGQOKPJSPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-1-(6-chloropyridazin-3-yl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 3-amino-1-(6-chloropyridazin-3-yl)pyrazole-4-carboxylate
• Synonyms: ethyl 3-amino-1-(6-chloropyridazin-3-yl)-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD00830170
• PubChem SID: 162068686
• PubChem CID: 6409795

CALCULATED PROPERTIES

• Acid pKa: 18.108662
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.055999
• LogD (pH = 7.4): 2.0561163
• Log P: 2.0561178
• Molar Refractivity: 70.0935 cm^3
• Polarizability: 24.449173 Å^3
• Polar Surface Area: 95.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true