1-ethyl-4-isothiocyanato-1H-pyrazole

• ChemBase ID: 268170
• Molecular Formular: C6H7N3S
• Molecular Mass: 153.20488
• Monoisotopic Mass: 153.03606824
• SMILES: n1n(cc(c1)N=C=S)CC
• Canonical SMILES: S=C=Nc1cnn(c1)CC
• InChI: InChI=1S/C6H7N3S/c1-2-9-4-6(3-8-9)7-5-10/h3-4H,2H2,1H3
• InChIKey: MWCHISUUNOOCKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-isothiocyanato-1H-pyrazole
• IUPAC Traditional name: 1-ethyl-4-isothiocyanatopyrazole
• Synonyms: 1-ethyl-4-isothiocyanato-1H-pyrazole

Database IDs

• MDL Number: MFCD04969719
• PubChem SID: 164324080
• PubChem CID: 19620700

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7797326
• LogD (pH = 7.4): 1.779739
• Log P: 1.779739
• Molar Refractivity: 56.7729 cm^3
• Polarizability: 16.436138 Å^3
• Polar Surface Area: 30.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.269

Product Information

• Purity: 95%