5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 142216
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: CC(C)c1c(c[nH]n1)C(=O)O
• Canonical SMILES: CC(c1n[nH]cc1C(=O)O)C
• InChI: InChI=1S/C7H10N2O2/c1-4(2)6-5(7(10)11)3-8-9-6/h3-4H,1-2H3,(H,8,9)(H,10,11)
• InChIKey: SWNONMWOFAXQHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid; 3-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-isopropyl-2H-pyrazole-4-carboxylic acid; 3-isopropyl-1H-pyrazole-4-carboxylic acid
• Synonyms: 5-isopropyl-1H-pyrazole-4-carboxylic acid; 3-Isopropylpyrazole-4-carboxylic acid; 3-异丙基吡唑-4-甲酸

Database IDs

• CAS Number: 870704-28-2
• MDL Number: MFCD05257952
• PubChem SID: 24883357; 162236446
• PubChem CID: 1503476

CALCULATED PROPERTIES

• Acid pKa: 3.275986
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2185248
• LogD (pH = 7.4): -2.416158
• Log P: 0.8774102
• Molar Refractivity: 41.1469 cm^3
• Polarizability: 14.972813 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-219 °C(lit.); 216 - 218°C
• Hydrophobicity(logP): 0.635

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C7H10N2O2

DETAILS

Sigma Aldrich - 644870

Packaging
1, 5 g in glass bottle