1-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 6392
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: OC(=O)c1cnn(c1)c1ccccc1
• Canonical SMILES: OC(=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C10H8N2O2/c13-10(14)8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,(H,13,14)
• InChIKey: ZROILLPDIUNLSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-phenylpyrazole-4-carboxylic acid
• Synonyms: 1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID; 1-Phenyl-1H-pyrazole-4-carboxylic acid; 1-苯基-1H-吡唑-4-羧酸

Database IDs

• CAS Number: 1134-50-5
• MDL Number: MFCD00514518
• PubChem SID: 160969700
• PubChem CID: 121026

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4158921
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3582404
• LogD (pH = 7.4): -1.6828728
• Log P: 1.7166473
• Molar Refractivity: 51.6759 cm^3
• Polarizability: 19.736708 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.3
• LOG S: -2.06
• Solubility (Water): 1.63e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C; 222-227 °C
• Hydrophobicity(logP): 2.342

Safety Information

• Storage Warning: IRRITANT
• RTECS: UQ6436000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%; 99%
• Empirical Formula (Hill Notation): C10H8N2O2

DETAILS

DrugBank - DB08790

Drug information: experimental

Sigma Aldrich - 732478

Packaging
250 mg in glass bottle