1H-pyrazole-5-carboxylic acid

• ChemBase ID: 11083
• Molecular Formular: C4H4N2O2
• Molecular Mass: 112.08676
• Monoisotopic Mass: 112.02727738
• SMILES: c1(n[nH]cc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc[nH]n1
• InChI: InChI=1S/C4H4N2O2/c7-4(8)3-1-2-5-6-3/h1-2H,(H,5,6)(H,7,8)
• InChIKey: KOPFEFZSAMLEHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazole-5-carboxylic acid; 1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 2H-pyrazole-3-carboxylic acid; 1H-pyrazole-3-carboxylic acid
• Synonyms: 2H-Pyrazole-3-carboxylic acid; 1H-Pyrazole-3-carboxylic acid; 3-Carboxy-1H-pyrazole; 2H-Pyrazole-5-carboxylic acid; 1H-Pyrazole-3-carboxylic acid; 1H-pyrazole-5-carboxylic acid; 1H-吡唑-3-羧酸

Database IDs

• CAS Number: 797027-83-9; 1621-91-6
• MDL Number: MFCD00077436; MFCD00464252
• PubChem SID: 160974390
• PubChem CID: 574310

CALCULATED PROPERTIES

• Acid pKa: 3.500396
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1409292
• LogD (pH = 7.4): -3.5213294
• Log P: -0.14498617
• Molar Refractivity: 26.8791 cm^3
• Polarizability: 9.600493 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-213 °C; 211(dec.)°C; 211°C dec.; 213 - 215°C
• Partition Coefficient: 0.14
• Hydrophobicity(logP): 0.538

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38; 38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C4H4N2O2

DETAILS

Sigma Aldrich - 707384

Packaging
1 g in glass bottle