3-[1-(2-cyanoethyl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoic acid

• ChemBase ID: 254379
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: n1n(c(c(c1C)CCC(=O)O)C)CCC#N
• Canonical SMILES: N#CCCn1nc(c(c1C)CCC(=O)O)C
• InChI: InChI=1S/C11H15N3O2/c1-8-10(4-5-11(15)16)9(2)14(13-8)7-3-6-12/h3-5,7H2,1-2H3,(H,15,16)
• InChIKey: NKLXFIZDENWOEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-cyanoethyl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoic acid
• IUPAC Traditional name: 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
• Synonyms: 3-[1-(2-cyanoethyl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoic acid

Database IDs

• MDL Number: MFCD09051597
• PubChem SID: 164310289
• PubChem CID: 16779106

CALCULATED PROPERTIES

• Acid pKa: 3.9118664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1065676
• LogD (pH = 7.4): -2.670016
• Log P: 0.11416622
• Molar Refractivity: 70.3745 cm^3
• Polarizability: 22.112576 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.181

Product Information

• Purity: 95%