1,3-dimethyl-5-(2,3,5-trimethylphenoxy)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 284687
• Molecular Formular: C15H17N3O
• Molecular Mass: 255.31498
• Monoisotopic Mass: 255.13716218
• SMILES: c1(c(c(nn1C)C)C#N)Oc1c(c(cc(c1)C)C)C
• Canonical SMILES: N#Cc1c(C)nn(c1Oc1cc(C)cc(c1C)C)C
• InChI: InChI=1S/C15H17N3O/c1-9-6-10(2)11(3)14(7-9)19-15-13(8-16)12(4)17-18(15)5/h6-7H,1-5H3
• InChIKey: NKMHMHNLWLXZKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-(2,3,5-trimethylphenoxy)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 1,3-dimethyl-5-(2,3,5-trimethylphenoxy)pyrazole-4-carbonitrile
• Synonyms: 1,3-dimethyl-5-(2,3,5-trimethylphenoxy)-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD19005760
• PubChem SID: 180670218
• PubChem CID: 56803582

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.518291
• LogD (pH = 7.4): 3.518413
• Log P: 3.5184145
• Molar Refractivity: 85.8922 cm^3
• Polarizability: 28.117218 Å^3
• Polar Surface Area: 50.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 3.859

Product Information

• Purity: 95%