3-[5-amino-3-(4-methoxyphenyl)-1H-pyrazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 117474
• Molecular Formular: C14H17N3O3S
• Molecular Mass: 307.36808
• Monoisotopic Mass: 307.09906242
• SMILES: n1(nc(cc1N)c1ccc(cc1)OC)C1CS(=O)(=O)CC1
• Canonical SMILES: COc1ccc(cc1)c1nn(c(c1)N)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H17N3O3S/c1-20-12-4-2-10(3-5-12)13-8-14(15)17(16-13)11-6-7-21(18,19)9-11/h2-5,8,11H,6-7,9,15H2,1H3
• InChIKey: FPWZMCROLKJZHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-amino-3-(4-methoxyphenyl)-1H-pyrazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]-1λ^6-thiolane-1,1-dione
• Synonyms: 1-(1,1-dioxidotetrahydro-3-thienyl)-3-(4-methoxyphenyl)-1H-pyrazol-5-amine; 3-(5-amino-3-(4-methoxyphenyl)-1H-pyrazol-1-yl)tetrahydrothiophene 1,1-dioxide

Database IDs

• MDL Number: MFCD09996834
• PubChem SID: 162102731
• PubChem CID: 42648450

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.31354898
• LogD (pH = 7.4): 0.31691587
• Log P: 0.31695896
• Molar Refractivity: 90.6935 cm^3
• Polarizability: 32.545357 Å^3
• Polar Surface Area: 87.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.901

Product Information

• Purity: 95+%