4-ethenyl-1-(2-methoxyethyl)-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 242033
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: n1(nc(c(c1C)C=C)C)CCOC
• Canonical SMILES: COCCn1nc(c(c1C)C=C)C
• InChI: InChI=1S/C10H16N2O/c1-5-10-8(2)11-12(9(10)3)6-7-13-4/h5H,1,6-7H2,2-4H3
• InChIKey: VULSPSPVQHAJOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethenyl-1-(2-methoxyethyl)-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-ethenyl-1-(2-methoxyethyl)-3,5-dimethylpyrazole
• Synonyms: 4-ethenyl-1-(2-methoxyethyl)-3,5-dimethyl-1H-pyrazole

Database IDs

• MDL Number: MFCD22565973
• PubChem SID: 164297943
• PubChem CID: 71756927

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4201125
• LogD (pH = 7.4): 1.4217432
• Log P: 1.4217639
• Molar Refractivity: 65.4324 cm^3
• Polarizability: 20.308994 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.584

Product Information

• Purity: 95%