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

• ChemBase ID: 283708
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: n1n(cc(c1)C)CCCC(=O)O
• Canonical SMILES: Cc1cn(nc1)CCCC(=O)O
• InChI: InChI=1S/C8H12N2O2/c1-7-5-9-10(6-7)4-2-3-8(11)12/h5-6H,2-4H2,1H3,(H,11,12)
• InChIKey: LEEJKQABVVGZJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06805400
• PubChem SID: 180669239
• PubChem CID: 19620049

CALCULATED PROPERTIES

• Acid pKa: 4.2708254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.33951548
• LogD (pH = 7.4): -2.0700133
• Log P: 0.9181845
• Molar Refractivity: 55.5416 cm^3
• Polarizability: 16.8182 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%