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

• ChemBase ID: 283797
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: n1n(ccc1N)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)Cn1ccc(n1)N
• InChI: InChI=1S/C11H11N3O2/c12-10-5-6-14(13-10)7-8-1-3-9(4-2-8)11(15)16/h1-6H,7H2,(H2,12,13)(H,15,16)
• InChIKey: RZQYBTGNISQCAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04969600
• PubChem SID: 180669328
• PubChem CID: 19576788

CALCULATED PROPERTIES

• Acid pKa: 4.245191
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1516452
• LogD (pH = 7.4): -1.5353044
• Log P: 1.1500682
• Molar Refractivity: 71.8441 cm^3
• Polarizability: 21.966702 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.173

Product Information

• Purity: 95%