3-[(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid

• ChemBase ID: 283726
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: n1(nc(c(c1C)N)C)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)Cn1nc(c(c1C)N)C
• InChI: InChI=1S/C13H15N3O2/c1-8-12(14)9(2)16(15-8)7-10-4-3-5-11(6-10)13(17)18/h3-6H,7,14H2,1-2H3,(H,17,18)
• InChIKey: OFHSPZPNSXNMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 3-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
• Synonyms: 3-[(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid

Database IDs

• MDL Number: MFCD09701796
• PubChem SID: 180669257
• PubChem CID: 25247820

CALCULATED PROPERTIES

• Acid pKa: 4.057731
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.19562033
• LogD (pH = 7.4): -1.8559301
• Log P: 1.0239166
• Molar Refractivity: 81.2718 cm^3
• Polarizability: 25.488901 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.611

Product Information

• Purity: 95%