3-[4-(pentyloxy)phenyl]-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 114950
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OCCCCC)C(=O)O
• Canonical SMILES: CCCCCOc1ccc(cc1)c1cc([nH]n1)C(=O)O
• InChI: InChI=1S/C15H18N2O3/c1-2-3-4-9-20-12-7-5-11(6-8-12)13-10-14(15(18)19)17-16-13/h5-8,10H,2-4,9H2,1H3,(H,16,17)(H,18,19)
• InChIKey: MDGRLXKQABZWLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(pentyloxy)phenyl]-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-[4-(pentyloxy)phenyl]-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-[4-(pentyloxy)phenyl]-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD03030211
• PubChem SID: 162101104
• PubChem CID: 45496300

CALCULATED PROPERTIES

• Acid pKa: 3.4915714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4940218
• LogD (pH = 7.4): 0.119630866
• Log P: 3.4988859
• Molar Refractivity: 76.5811 cm^3
• Polarizability: 30.297997 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.893

Product Information

• Purity: 95+%