5-amino-1-(3-methylphenyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 115521
• Molecular Formular: C11H12N4O
• Molecular Mass: 216.23918
• Monoisotopic Mass: 216.10111102
• SMILES: c1(c(cnn1c1cc(ccc1)C)C(=O)N)N
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1N)C(=O)N
• InChI: InChI=1S/C11H12N4O/c1-7-3-2-4-8(5-7)15-10(12)9(6-14-15)11(13)16/h2-6H,12H2,1H3,(H2,13,16)
• InChIKey: UQCDEDLRNWOESG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(3-methylphenyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-amino-1-(3-methylphenyl)pyrazole-4-carboxamide
• Synonyms: 5-amino-1-(3-methylphenyl)-1H-pyrazole-4-carboxamide

Database IDs

• MDL Number: MFCD11986603
• PubChem SID: 162100086
• PubChem CID: 33677632

CALCULATED PROPERTIES

• Acid pKa: 13.263151
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3333236
• LogD (pH = 7.4): 1.3334895
• Log P: 1.3334911
• Molar Refractivity: 62.493 cm^3
• Polarizability: 23.14082 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.545

Product Information

• Purity: 95+%