5-amino-1-(naphthalen-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 113262
• Molecular Formular: C14H12N4O
• Molecular Mass: 252.27128
• Monoisotopic Mass: 252.10111102
• SMILES: c1(c(cnn1c1cc2c(cc1)cccc2)C(=O)N)N
• Canonical SMILES: NC(=O)c1cnn(c1N)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C14H12N4O/c15-13-12(14(16)19)8-17-18(13)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,15H2,(H2,16,19)
• InChIKey: UHCVZVFBWOYEPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(naphthalen-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-amino-1-(naphthalen-2-yl)pyrazole-4-carboxamide
• Synonyms: 5-Amino-1-(2-naphthyl)-1H-pyrazole-4-carboxamide

Database IDs

• MDL Number: MFCD01912109
• PubChem SID: 162098342
• PubChem CID: 722537

CALCULATED PROPERTIES

• Acid pKa: 13.263125
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8093791
• LogD (pH = 7.4): 1.8095448
• Log P: 1.8095465
• Molar Refractivity: 73.902 cm^3
• Polarizability: 28.895424 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.469

Product Information

• Purity: 95+%