3-propyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 16500
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: c1(cc(n[nH]1)CCC)C(=O)O
• Canonical SMILES: CCCc1cc([nH]n1)C(=O)O
• InChI: InChI=1S/C7H10N2O2/c1-2-3-5-4-6(7(10)11)9-8-5/h4H,2-3H2,1H3,(H,8,9)(H,10,11)
• InChIKey: QYPSYPPSHXDFLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-propyl-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-Propyl-1H-pyrazole-5-carboxylic acid; 5-Propyl-2H-pyrazole-3-carboxylic acid; 3-propyl-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 6700-34-1; 76424-47-0
• MDL Number: MFCD02169458
• PubChem SID: 160979807
• PubChem CID: 676464

CALCULATED PROPERTIES

• Acid pKa: 3.5222015
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.86633646
• LogD (pH = 7.4): -2.2456353
• Log P: 0.97749317
• Molar Refractivity: 40.6985 cm^3
• Polarizability: 14.97361 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.865

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H10N2O2

DETAILS

Sigma Aldrich - CBR00431

Other Notes
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Legal Information
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