methyl 4-iodo-1-[(4-methoxyphenyl)methyl]-1H-pyrazole-3-carboxylate

• ChemBase ID: 293071
• Molecular Formular: C13H13IN2O3
• Molecular Mass: 372.15839
• Monoisotopic Mass: 371.99709029
• SMILES: O=C(c1nn(Cc2ccc(OC)cc2)cc1I)OC
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c(c1)I)C(=O)OC
• InChI: InChI=1S/C13H13IN2O3/c1-18-10-5-3-9(4-6-10)7-16-8-11(14)12(15-16)13(17)19-2/h3-6,8H,7H2,1-2H3
• InChIKey: MOCHUYKRYHHGSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-iodo-1-[(4-methoxyphenyl)methyl]-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 4-iodo-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate
• Synonyms: Methyl 4-iodo-1-(4-methoxybenzyl)-1H-pyrazole-3-carboxylate

Database IDs

• CAS Number: 1260656-58-3
• MDL Number: MFCD15071116
• PubChem SID: 180678602
• PubChem CID: 66668662

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0861795
• LogD (pH = 7.4): 3.0861795
• Log P: 3.0861795
• Molar Refractivity: 91.053 cm^3
• Polarizability: 30.699207 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%