ethyl 7-methyl-2-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase ID: 88566
• Molecular Formular: C14H13N3O2S
• Molecular Mass: 287.33692
• Monoisotopic Mass: 287.07284767
• SMILES: s1cccc1c1nn2c(c(cnc2c1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cnc2n(c1C)nc(c2)c1cccs1
• InChI: InChI=1S/C14H13N3O2S/c1-3-19-14(18)10-8-15-13-7-11(12-5-4-6-20-12)16-17(13)9(10)2/h4-8H,3H2,1-2H3
• InChIKey: CBRIFKWJWUKPOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-methyl-2-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 7-methyl-2-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
• Synonyms: Ethyl 7-methyl-2-(thien-2-yl)pyrazolo[1,5-a]-pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD00067907
• PubChem SID: 162075492
• PubChem CID: 2736452

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0230339
• LogD (pH = 7.4): 3.0230424
• Log P: 3.0230427
• Molar Refractivity: 87.3513 cm^3
• Polarizability: 30.04009 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true