1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 16951
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1(cc(n(n1)C)C(=O)O)C(C)C
• Canonical SMILES: CC(c1nn(c(c1)C(=O)O)C)C
• InChI: InChI=1S/C8H12N2O2/c1-5(2)6-4-7(8(11)12)10(3)9-6/h4-5H,1-3H3,(H,11,12)
• InChIKey: FJPHBZNCWOYBDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-isopropyl-2-methylpyrazole-3-carboxylic acid
• Synonyms: 3-Isopropyl-1-methyl-1H-pyrazole-5-carboxylic acid; 3-Isopropyl-1-methyl-1H-pyrazole-5-carboxylic acid; 5-Isopropyl-2-methyl-2H-pyrazole-3-carboxylic acid; 1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 78208-73-8
• MDL Number: MFCD07186363
• PubChem SID: 160980258
• PubChem CID: 3157470

CALCULATED PROPERTIES

• Acid pKa: 3.3069642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.84945077
• LogD (pH = 7.4): -2.0769048
• Log P: 1.2243375
• Molar Refractivity: 55.888 cm^3
• Polarizability: 16.723013 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Partition Coefficient: 0.662
• Hydrophobicity(logP): 1.458

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C8H12N2O2

DETAILS

Sigma Aldrich - CBR00248

Other Notes
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Legal Information
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