3-amino-4-(4-methyl-1H-pyrazol-1-yl)benzamide

• ChemBase ID: 246584
• Molecular Formular: C11H12N4O
• Molecular Mass: 216.23918
• Monoisotopic Mass: 216.10111102
• SMILES: n1(ncc(c1)C)c1c(cc(C(=O)N)cc1)N
• Canonical SMILES: Cc1cnn(c1)c1ccc(cc1N)C(=O)N
• InChI: InChI=1S/C11H12N4O/c1-7-5-14-15(6-7)10-3-2-8(11(13)16)4-9(10)12/h2-6H,12H2,1H3,(H2,13,16)
• InChIKey: GMNSNGZMGBCTQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(4-methyl-1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: 3-amino-4-(4-methylpyrazol-1-yl)benzamide
• Synonyms: 3-amino-4-(4-methyl-1H-pyrazol-1-yl)benzamide

Database IDs

• MDL Number: MFCD12763838
• PubChem SID: 164302494
• PubChem CID: 60873839

CALCULATED PROPERTIES

• Acid pKa: 15.092847
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5925822
• LogD (pH = 7.4): 0.59417963
• Log P: 0.5942001
• Molar Refractivity: 63.2397 cm^3
• Polarizability: 23.13989 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 0.366

Product Information

• Purity: 95%