5-chloro-1-[(3-methoxyphenyl)methyl]-3-methyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 233675
• Molecular Formular: C13H13ClN2O2
• Molecular Mass: 264.70752
• Monoisotopic Mass: 264.06655535
• SMILES: n1(c(c(c(n1)C)C=O)Cl)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c(c1Cl)C=O)C
• InChI: InChI=1S/C13H13ClN2O2/c1-9-12(8-17)13(14)16(15-9)7-10-4-3-5-11(6-10)18-2/h3-6,8H,7H2,1-2H3
• InChIKey: OYUHYFZSSQIFSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-[(3-methoxyphenyl)methyl]-3-methyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazole-4-carbaldehyde
• Synonyms: 5-chloro-1-(3-methoxybenzyl)-3-methyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD05263164
• PubChem SID: 164289585
• PubChem CID: 2113320

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1307564
• LogD (pH = 7.4): 2.1308346
• Log P: 2.1308355
• Molar Refractivity: 82.0186 cm^3
• Polarizability: 26.614737 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.95

Product Information

• Purity: 95%