3-[2-(1-methyl-1H-pyrazol-4-yl)-1H-1,3-benzodiazol-1-yl]propanoic acid

• ChemBase ID: 284163
• Molecular Formular: C14H14N4O2
• Molecular Mass: 270.28656
• Monoisotopic Mass: 270.11167571
• SMILES: c1(n(c2c(n1)cccc2)CCC(=O)O)c1cn(nc1)C
• Canonical SMILES: OC(=O)CCn1c(nc2c1cccc2)c1cnn(c1)C
• InChI: InChI=1S/C14H14N4O2/c1-17-9-10(8-15-17)14-16-11-4-2-3-5-12(11)18(14)7-6-13(19)20/h2-5,8-9H,6-7H2,1H3,(H,19,20)
• InChIKey: IALBVVSNNNJCFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1-methyl-1H-pyrazol-4-yl)-1H-1,3-benzodiazol-1-yl]propanoic acid
• IUPAC Traditional name: 3-[2-(1-methylpyrazol-4-yl)-1,3-benzodiazol-1-yl]propanoic acid
• Synonyms: 3-[2-(1-methyl-1H-pyrazol-4-yl)-1H-1,3-benzodiazol-1-yl]propanoic acid

Database IDs

• MDL Number: MFCD13553760
• PubChem SID: 180669694
• PubChem CID: 43168804

CALCULATED PROPERTIES

• Acid pKa: 4.18504
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49354348
• LogD (pH = 7.4): -1.2192528
• Log P: 0.8897683
• Molar Refractivity: 94.6542 cm^3
• Polarizability: 29.518978 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.486

Product Information

• Purity: 95%