2-chloro-5-(1H-pyrazol-1-ylmethyl)-1,3-thiazole

• ChemBase ID: 42386
• Molecular Formular: C7H6ClN3S
• Molecular Mass: 199.66064
• Monoisotopic Mass: 198.99709589
• SMILES: c1(ncc(s1)Cn1nccc1)Cl
• Canonical SMILES: Clc1ncc(s1)Cn1cccn1
• InChI: InChI=1S/C7H6ClN3S/c8-7-9-4-6(12-7)5-11-3-1-2-10-11/h1-4H,5H2
• InChIKey: ZVHDRAJISDUITG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(1H-pyrazol-1-ylmethyl)-1,3-thiazole
• IUPAC Traditional name: 2-chloro-5-(pyrazol-1-ylmethyl)-1,3-thiazole
• Synonyms: 2-Chloro-5-(1H-pyrazol-1-ylmethyl)-1,3-thiazole

Database IDs

• MDL Number: MFCD01871711
• PubChem SID: 162047149
• PubChem CID: 2764394

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8306953
• LogD (pH = 7.4): 1.8308239
• Log P: 1.8308256
• Molar Refractivity: 59.5924 cm^3
• Polarizability: 18.339127 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52 °C; 50-52°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%