5-(naphthalen-1-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 73642
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: n1c(cc(c2cccc3ccccc23)[nH]1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c(c1)c1cccc2c1cccc2
• InChI: InChI=1S/C14H10N2O2/c17-14(18)13-8-12(15-16-13)11-7-3-5-9-4-1-2-6-10(9)11/h1-8H,(H,15,16)(H,17,18)
• InChIKey: SVTCQQLUAZIZIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(naphthalen-1-yl)-1H-pyrazole-3-carboxylic acid; 3-(naphthalen-1-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(naphthalen-1-yl)-1H-pyrazole-3-carboxylic acid; 5-(naphthalen-1-yl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 5-Naphth-1-yl-1H-pyrazole-3-carboxylic acid; 3-(1-naphthyl)-1{H}-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD05170119; MFCD03030187
• PubChem SID: 162038561
• PubChem CID: 2771807

CALCULATED PROPERTIES

• Acid pKa: 3.4896681
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.87244946
• LogD (pH = 7.4): -0.501708
• Log P: 2.8775663
• Molar Refractivity: 68.0935 cm^3
• Polarizability: 27.971756 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.318

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%