3-methyl-1-propyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 13191
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1(c(nn(c1)CCC)C)C(=O)O
• Canonical SMILES: CCCn1nc(c(c1)C(=O)O)C
• InChI: InChI=1S/C8H12N2O2/c1-3-4-10-5-7(8(11)12)6(2)9-10/h5H,3-4H2,1-2H3,(H,11,12)
• InChIKey: VXCAGHJDPUBMKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-propyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-methyl-1-propylpyrazole-4-carboxylic acid
• Synonyms: 3-Methyl-1-propyl-1H-pyrazole-4-carboxylic acid; 3-Methyl-1-propyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 705269-96-1
• MDL Number: MFCD03194467
• PubChem SID: 160976498
• PubChem CID: 778188

CALCULATED PROPERTIES

• Acid pKa: 3.3012075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2040308
• LogD (pH = 7.4): -2.3752298
• Log P: 0.782126
• Molar Refractivity: 56.0817 cm^3
• Polarizability: 16.721573 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.288

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H12N2O2

DETAILS

Sigma Aldrich - CBR00565

Other Notes
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