4-chloro-1-(propan-2-yl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 283635
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: c1(n(ncc1Cl)C(C)C)C(=O)O
• Canonical SMILES: CC(n1ncc(c1C(=O)O)Cl)C
• InChI: InChI=1S/C7H9ClN2O2/c1-4(2)10-6(7(11)12)5(8)3-9-10/h3-4H,1-2H3,(H,11,12)
• InChIKey: IJAOEUBLOJKEGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-(propan-2-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-chloro-2-isopropylpyrazole-3-carboxylic acid
• Synonyms: 4-chloro-1-(propan-2-yl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06805237
• PubChem SID: 180669166
• PubChem CID: 19619902

CALCULATED PROPERTIES

• Polarizability: 16.970898 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.1790676
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9415896
• LogD (pH = 7.4): -2.0930743
• Log P: 1.3561176
• Molar Refractivity: 56.0673 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.227

Product Information

• Purity: 95%