5-(2,5-dimethoxyphenyl)-1H-pyrazole

• ChemBase ID: 239595
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1(c2n[nH]cc2)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1n[nH]cc1)OC
• InChI: InChI=1S/C11H12N2O2/c1-14-8-3-4-11(15-2)9(7-8)10-5-6-12-13-10/h3-7H,1-2H3,(H,12,13)
• InChIKey: JEFGLUGSZPRTEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,5-dimethoxyphenyl)-1H-pyrazole; 3-(2,5-dimethoxyphenyl)-1H-pyrazole
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-2H-pyrazole; 3-(2,5-dimethoxyphenyl)-1H-pyrazole
• Synonyms: 3-(2,5-Dimethoxyphenyl)-1H-pyrazole; 3-(2,5-dimethoxyphenyl)-1H-pyrazole; 3-(2,5-二甲氧基苯基)-1H-吡唑

Database IDs

• CAS Number: 181122-45-2
• MDL Number: MFCD02091528
• PubChem SID: 164295505
• PubChem CID: 18801454

CALCULATED PROPERTIES

• Acid pKa: 11.023747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5292124
• LogD (pH = 7.4): 1.5292118
• Log P: 1.5293138
• Molar Refractivity: 57.6855 cm^3
• Polarizability: 23.119057 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.798

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%