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

• ChemBase ID: 14891
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: c1(cc([nH]n1)C(=O)O)C(C)C
• Canonical SMILES: CC(c1n[nH]c(c1)C(=O)O)C
• InChI: InChI=1S/C7H10N2O2/c1-4(2)5-3-6(7(10)11)9-8-5/h3-4H,1-2H3,(H,8,9)(H,10,11)
• InChIKey: CHWXKAHFWLSLOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 92933-47-6; 890590-91-7
• MDL Number: MFCD05170240; MFCD02224142
• PubChem SID: 160978198; 24883358
• PubChem CID: 776421

CALCULATED PROPERTIES

• Acid pKa: 3.5169978
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7683408
• LogD (pH = 7.4): -2.147353
• Log P: 1.2299061
• Molar Refractivity: 40.672 cm^3
• Polarizability: 14.973322 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C; 153-157 °C(lit.); 153-157°C
• Partition Coefficient: 1.281
• Hydrophobicity(logP): 1.734

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 24-37; 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P261-P280-P302+P352-P321-P363-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Pharmacology Properties

• Gene Information: rat ... Chrnb2(54239)

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H10N2O2

DETAILS

Sigma Aldrich - 644889

Packaging
1, 5 g in glass bottle