4-(3-methyl-1H-pyrazol-1-yl)butanoic acid

• ChemBase ID: 283655
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: n1n(ccc1C)CCCC(=O)O
• Canonical SMILES: Cc1ccn(n1)CCCC(=O)O
• InChI: InChI=1S/C8H12N2O2/c1-7-4-6-10(9-7)5-2-3-8(11)12/h4,6H,2-3,5H2,1H3,(H,11,12)
• InChIKey: DDHNVLJTSLQYBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-1H-pyrazol-1-yl)butanoic acid
• IUPAC Traditional name: 4-(3-methylpyrazol-1-yl)butanoic acid
• Synonyms: 4-(3-methyl-1H-pyrazol-1-yl)butanoic acid

Database IDs

• MDL Number: MFCD06805414
• PubChem SID: 180669186
• PubChem CID: 19620063

CALCULATED PROPERTIES

• Acid pKa: 4.275907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.76439035
• LogD (pH = 7.4): -2.4820755
• Log P: 0.27853423
• Molar Refractivity: 55.0919 cm^3
• Polarizability: 16.81566 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.581

Product Information

• Purity: 95%