3-phenyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 24660
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C10H8N2O2/c13-10(14)9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)
• InChIKey: QBPUOAJBMXXBNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1H-pyrazole-5-carboxylic acid; 5-phenyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-phenyl-2H-pyrazole-3-carboxylic acid; 5-phenyl-1H-pyrazole-3-carboxylic acid
• Synonyms: 3-Phenyl-1H-pyrazole-5-carboxylic acid; 3-Phenyl-1H-pyrazole-5-carboxylic acid; 5-Phenyl-1H-pyrazole-3-carboxylic acid; 5-Phenyl-2H-pyrazole-3-carboxylic acid; 3-苯基-1H-吡唑-5-羧酸

Database IDs

• CAS Number: 5071-61-4; 1134-49-2
• MDL Number: MFCD01248821; MFCD05170017
• PubChem SID: 160987967; 24882576
• PubChem CID: 121025

CALCULATED PROPERTIES

• Acid pKa: 3.4908886
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.11681892
• LogD (pH = 7.4): -1.4911587
• Log P: 1.8880895
• Molar Refractivity: 51.6433 cm^3
• Polarizability: 20.416302 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C; 238-242 °C (dec.)(lit.); 250-258°C
• Partition Coefficient: 2.098
• Hydrophobicity(logP): 2.635

Safety Information

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

Pharmacology Properties

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

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H8N2O2

DETAILS

Sigma Aldrich - 633739

Packaging
1, 5 g in glass bottle