5-chloro-3-methyl-1-(2-methylpropyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 237570
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: c1(c(n(nc1C)CC(C)C)Cl)C(=O)O
• Canonical SMILES: CC(Cn1nc(c(c1Cl)C(=O)O)C)C
• InChI: InChI=1S/C9H13ClN2O2/c1-5(2)4-12-8(10)7(9(13)14)6(3)11-12/h5H,4H2,1-3H3,(H,13,14)
• InChIKey: UIJRPRUMUPALIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methyl-1-(2-methylpropyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylic acid
• Synonyms: 5-chloro-1-isobutyl-3-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD06362440
• PubChem SID: 164293480
• PubChem CID: 2546095

CALCULATED PROPERTIES

• Acid pKa: 3.1513069
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.62621504
• LogD (pH = 7.4): -1.7093881
• Log P: 1.5685086
• Molar Refractivity: 65.3592 cm^3
• Polarizability: 20.538698 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 1.969

Product Information

• Purity: 95%