methyl 2-amino-4-(1-methyl-1H-pyrazol-4-yl)thiophene-3-carboxylate

• ChemBase ID: 273394
• Molecular Formular: C10H11N3O2S
• Molecular Mass: 237.27824
• Monoisotopic Mass: 237.05719761
• SMILES: c1(c(c2cn(nc2)C)csc1N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)scc1c1cnn(c1)C
• InChI: InChI=1S/C10H11N3O2S/c1-13-4-6(3-12-13)7-5-16-9(11)8(7)10(14)15-2/h3-5H,11H2,1-2H3
• InChIKey: FZELJNDPDDNWEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-(1-methyl-1H-pyrazol-4-yl)thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-(1-methylpyrazol-4-yl)thiophene-3-carboxylate
• Synonyms: methyl 2-amino-4-(1-methyl-1H-pyrazol-4-yl)thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD16109015
• PubChem SID: 164329304
• PubChem CID: 52203030

CALCULATED PROPERTIES

• Acid pKa: 17.518286
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8192652
• LogD (pH = 7.4): 1.8193195
• Log P: 1.8193202
• Molar Refractivity: 73.089 cm^3
• Polarizability: 24.096663 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 1.882

Product Information

• Purity: 95%