3-[3-(pyrrolidine-1-carbonyl)-1H-pyrazol-1-yl]propanoic acid

• ChemBase ID: 283667
• Molecular Formular: C11H15N3O3
• Molecular Mass: 237.2551
• Monoisotopic Mass: 237.11134136
• SMILES: c1(nn(cc1)CCC(=O)O)C(=O)N1CCCC1
• Canonical SMILES: OC(=O)CCn1ccc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C11H15N3O3/c15-10(16)4-8-14-7-3-9(12-14)11(17)13-5-1-2-6-13/h3,7H,1-2,4-6,8H2,(H,15,16)
• InChIKey: ZCFRRMKHBAZOPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(pyrrolidine-1-carbonyl)-1H-pyrazol-1-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(pyrrolidine-1-carbonyl)pyrazol-1-yl]propanoic acid
• Synonyms: 3-[3-(pyrrolidin-1-ylcarbonyl)-1H-pyrazol-1-yl]propanoic acid

Database IDs

• MDL Number: MFCD06806052
• PubChem SID: 180669198
• PubChem CID: 19623568

CALCULATED PROPERTIES

• Acid pKa: 3.689954
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.602927
• LogD (pH = 7.4): -3.1038144
• Log P: 0.20574214
• Molar Refractivity: 71.7862 cm^3
• Polarizability: 22.758808 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.609

Product Information

• Purity: 95%