1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 121242
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)O
• Canonical SMILES: CCn1nc(cc1C(=O)O)CC(C)C
• InChI: InChI=1S/C10H16N2O2/c1-4-12-9(10(13)14)6-8(11-12)5-7(2)3/h6-7H,4-5H2,1-3H3,(H,13,14)
• InChIKey: DZGHINKQRGJIHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-ethyl-5-(2-methylpropyl)pyrazole-3-carboxylic acid
• Synonyms: 1-Ethyl-3-isobutyl-1H-pyrazole-5-carboxylic acid; 1-ethyl-3-isobutyl-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 1015845-75-6
• MDL Number: MFCD08059761
• PubChem SID: 162215595
• PubChem CID: 24728972

CALCULATED PROPERTIES

• Log P: 1.7631124
• Molar Refractivity: 65.2117 cm^3
• Polarizability: 20.38399 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.3069668
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3059392
• LogD (pH = 7.4): -1.5319005

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H16N2O2

DETAILS

Sigma Aldrich - CBR00577

Other Notes
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Legal Information
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