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

• ChemBase ID: 142217
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1c(c(n[nH]1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]nc1C1CC1
• InChI: InChI=1S/C7H8N2O2/c10-7(11)5-3-8-9-6(5)4-1-2-4/h3-4H,1-2H2,(H,8,9)(H,10,11)
• InChIKey: BDRDAUXEHDELHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-cyclopropyl-1H-pyrazole-4-carboxylic acid
• Synonyms: 3-cyclopropyl-1H-pyrazole-4-carboxylic acid; 3-Cyclopropylpyrazole-4-carboxylic acid; 3-环丙基吡唑-4-羧酸

Database IDs

• CAS Number: 870704-26-0
• MDL Number: MFCD06798101; MFCD06208645
• PubChem SID: 162236447; 24883355
• PubChem CID: 16217815

CALCULATED PROPERTIES

• Acid pKa: 3.4555774
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2392073
• LogD (pH = 7.4): -2.5560403
• Log P: 0.648053
• Molar Refractivity: 38.9923 cm^3
• Polarizability: 14.265185 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264-268 °C (dec.)(lit.)
• Hydrophobicity(logP): 0.151

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 96%
• Empirical Formula (Hill Notation): C7H8N2O2

DETAILS

Sigma Aldrich - 644846

Packaging
1, 5 g in glass bottle