3-[(3-amino-5-methyl-1H-pyrazol-1-yl)methyl]benzoic acid

• ChemBase ID: 283818
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1(nc(cc1C)N)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: Nc1nn(c(c1)C)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H13N3O2/c1-8-5-11(13)14-15(8)7-9-3-2-4-10(6-9)12(16)17/h2-6H,7H2,1H3,(H2,13,14)(H,16,17)
• InChIKey: JHXQZDYYWUZBEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-amino-5-methyl-1H-pyrazol-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 3-[(3-amino-5-methylpyrazol-1-yl)methyl]benzoic acid
• Synonyms: 3-[(3-amino-5-methyl-1H-pyrazol-1-yl)methyl]benzoic acid

Database IDs

• MDL Number: MFCD04969607
• PubChem SID: 180669349
• PubChem CID: 19576813

CALCULATED PROPERTIES

• Acid pKa: 3.7589345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25191957
• LogD (pH = 7.4): -1.3929657
• Log P: 1.1136979
• Molar Refractivity: 76.9938 cm^3
• Polarizability: 23.724037 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.442

Product Information

• Purity: 95%