5-ethyl-1-(2-methylpropyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 243430
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: c1(c(n(nc1)CC(C)C)CC)C(=O)O
• Canonical SMILES: CCc1n(ncc1C(=O)O)CC(C)C
• InChI: InChI=1S/C10H16N2O2/c1-4-9-8(10(13)14)5-11-12(9)6-7(2)3/h5,7H,4,6H2,1-3H3,(H,13,14)
• InChIKey: ZAZRFBIVUYZLCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1-(2-methylpropyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-ethyl-1-(2-methylpropyl)pyrazole-4-carboxylic acid
• Synonyms: 5-ethyl-1-(2-methylpropyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11185524
• PubChem SID: 164299340
• PubChem CID: 43145814

CALCULATED PROPERTIES

• Acid pKa: 3.2688763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21459974
• LogD (pH = 7.4): -1.4130366
• Log P: 2.0250757
• Molar Refractivity: 65.6355 cm^3
• Polarizability: 20.38364 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.616

Product Information

• Purity: 95%