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

• ChemBase ID: 283672
• Molecular Formular: C10H13N3O3
• Molecular Mass: 223.22852
• Monoisotopic Mass: 223.09569129
• SMILES: c1(nn(cc1)CCC(=O)O)C(=O)NC1CC1
• Canonical SMILES: OC(=O)CCn1ccc(n1)C(=O)NC1CC1
• InChI: InChI=1S/C10H13N3O3/c14-9(15)4-6-13-5-3-8(12-13)10(16)11-7-1-2-7/h3,5,7H,1-2,4,6H2,(H,11,16)(H,14,15)
• InChIKey: AKTILQYFZBPOHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(cyclopropylcarbamoyl)-1H-pyrazol-1-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(cyclopropylcarbamoyl)pyrazol-1-yl]propanoic acid
• Synonyms: 3-[3-(cyclopropylcarbamoyl)-1H-pyrazol-1-yl]propanoic acid

Database IDs

• MDL Number: MFCD06806048
• PubChem SID: 180669203
• PubChem CID: 19623564

CALCULATED PROPERTIES

• Acid pKa: 3.5742488
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8785794
• LogD (pH = 7.4): -3.3100967
• Log P: 0.04183314
• Molar Refractivity: 66.5597 cm^3
• Polarizability: 20.93812 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.269

Product Information

• Purity: 95%