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

• ChemBase ID: 24884
• Molecular Formular: C4H3N3O4
• Molecular Mass: 157.08432
• Monoisotopic Mass: 157.01235559
• SMILES: [nH]1nc(cc1[N+](=O)[O-])C(=O)O
• Canonical SMILES: [O-][N+](=O)c1[nH]nc(c1)C(=O)O
• InChI: InChI=1S/C4H3N3O4/c8-4(9)2-1-3(6-5-2)7(10)11/h1H,(H,5,6)(H,8,9)
• InChIKey: HKYHBMLIEAMWRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 198348-89-9; 925646-13-5
• MDL Number: MFCD00192356
• PubChem SID: 160988191; 24865959
• PubChem CID: 551369

CALCULATED PROPERTIES

• Acid pKa: 3.4133284
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6853594
• LogD (pH = 7.4): -3.0098848
• Log P: 0.38945556
• Molar Refractivity: 33.5131 cm^3
• Polarizability: 11.753063 Å^3
• Polar Surface Area: 109.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-190 °C(lit.)
• Hydrophobicity(logP): 0.856

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

Product Information

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

DETAILS

Sigma Aldrich - 414832

Application
Building block for synthesizing pyrazole oligoamides1 and aminopyrazole oligomers.2
Caution
Material is currently undergoing additional testing for DOT shipping approval. This material will be on back order for an indefinite period of time until testing is complete.