3-(5-amino-3-cyclopropyl-1H-pyrazol-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 278730
• Molecular Formular: C10H15N3O2S
• Molecular Mass: 241.31
• Monoisotopic Mass: 241.08849774
• SMILES: n1(nc(cc1N)C1CC1)C1CS(=O)(=O)CC1
• Canonical SMILES: Nc1cc(nn1C1CCS(=O)(=O)C1)C1CC1
• InChI: InChI=1S/C10H15N3O2S/c11-10-5-9(7-1-2-7)12-13(10)8-3-4-16(14,15)6-8/h5,7-8H,1-4,6,11H2
• InChIKey: ROABRKHMKPWAMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-3-cyclopropyl-1H-pyrazol-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(5-amino-3-cyclopropylpyrazol-1-yl)-1λ^6-thiolane-1,1-dione
• Synonyms: 3-(5-amino-3-cyclopropyl-1H-pyrazol-1-yl)-1$l^{6}-thiolane-1,1-dione

Database IDs

• MDL Number: MFCD11209800
• PubChem SID: 164334640
• PubChem CID: 43159063

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.66124296
• LogD (pH = 7.4): -0.64745766
• Log P: -0.6472791
• Molar Refractivity: 71.4568 cm^3
• Polarizability: 23.860397 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.399

Product Information

• Purity: 95%