4-nitro-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 22371
• Molecular Formular: C4H3N3O4
• Molecular Mass: 157.08432
• Monoisotopic Mass: 157.01235559
• SMILES: c1(c(n[nH]c1)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c[nH]nc1C(=O)O
• InChI: InChI=1S/C4H3N3O4/c8-4(9)3-2(7(10)11)1-5-6-3/h1H,(H,5,6)(H,8,9)
• InChIKey: ZMAXXOYJWZZQBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-1H-pyrazole-3-carboxylic acid; 4-nitro-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-nitro-1H-pyrazole-3-carboxylic acid; 4-nitro-2H-pyrazole-3-carboxylic acid
• Synonyms: 4-Nitro-1H-pyrazole-3-carboxylic acid; 4-Nitro-3-pyrazolecarboxylic acid; 4-Nitro-3-pyrazolecarboxylic acid; 4-nitro-1H-pyrazole-5-carboxylic acid; 4-Nitro-1H-pyrazole-3-carboxylic acid; 4-硝基-1H-吡唑-3-羧酸; 4-硝基-3-吡唑甲酸

Database IDs

• CAS Number: 5334-40-7
• MDL Number: MFCD00090899; MFCD00464007
• PubChem SID: 160985678; 24865960
• PubChem CID: 219739

CALCULATED PROPERTIES

• Acid pKa: 3.3919823
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.834398
• LogD (pH = 7.4): -3.1440966
• Log P: 0.26084724
• Molar Refractivity: 32.9501 cm^3
• Polarizability: 11.749081 Å^3
• Polar Surface Area: 109.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195°C(dec); 223 - 225°C; 223-225 °C (dec.)(lit.); 223-225°C; ca 195°C dec.
• Hydrophobicity(logP): 0.046

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C4H3N3O4

DETAILS

Sigma Aldrich - 414840

General description
Effects of this pyrrazole on blood flow1 and its palladium hydrogenation2 have been studied.
Packaging
10 g in glass bottle