4-[4-(1H-pyrazol-1-yl)phenyl]-1,3-thiazol-2-amine

• ChemBase ID: 273348
• Molecular Formular: C12H10N4S
• Molecular Mass: 242.2996
• Monoisotopic Mass: 242.06261734
• SMILES: n1c(scc1c1ccc(n2nccc2)cc1)N
• Canonical SMILES: Nc1scc(n1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C12H10N4S/c13-12-15-11(8-17-12)9-2-4-10(5-3-9)16-7-1-6-14-16/h1-8H,(H2,13,15)
• InChIKey: BMBOADCUJCZNQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1H-pyrazol-1-yl)phenyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[4-(pyrazol-1-yl)phenyl]-1,3-thiazol-2-amine
• Synonyms: 4-[4-(1H-pyrazol-1-yl)phenyl]-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD18785465
• PubChem SID: 164329258
• PubChem CID: 52908296

CALCULATED PROPERTIES

• Acid pKa: 16.714481
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5903976
• LogD (pH = 7.4): 2.6060534
• Log P: 2.6062567
• Molar Refractivity: 68.566 cm^3
• Polarizability: 27.262398 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.452

Product Information

• Purity: 95%