methyl 5-(dimethoxymethyl)-1-phenyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 54075
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: n1(c(c(cn1)C(=O)OC)C(OC)OC)c1ccccc1
• Canonical SMILES: COC(c1c(cnn1c1ccccc1)C(=O)OC)OC
• InChI: InChI=1S/C14H16N2O4/c1-18-13(17)11-9-15-16(10-7-5-4-6-8-10)12(11)14(19-2)20-3/h4-9,14H,1-3H3
• InChIKey: XPYDNOMIKFRCIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(dimethoxymethyl)-1-phenyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: methyl 5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylate
• Synonyms: 5-Dimethoxymethyl-1-phenyl-1H-pyrazole-4-carboxylic acid methyl ester

Database IDs

• MDL Number: MFCD02090518
• PubChem SID: 162058838
• PubChem CID: 2745665

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1372201
• LogD (pH = 7.4): 2.1372216
• Log P: 2.1372218
• Molar Refractivity: 73.6707 cm^3
• Polarizability: 28.748169 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%