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

• ChemBase ID: 30598
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C7H8N2O2/c10-7(11)6-3-5(8-9-6)4-1-2-4/h3-4H,1-2H2,(H,8,9)(H,10,11)
• InChIKey: GNWMHLBUCXEXPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1H-pyrazole-5-carboxylic acid; 5-cyclopropyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-cyclopropyl-2H-pyrazole-3-carboxylic acid; 5-cyclopropyl-1H-pyrazole-3-carboxylic acid
• Synonyms: 3-Cyclopropyl-1H-pyrazole-5-carboxylic acid; 5-Cyclopropyl-1H-pyrazole-3-carboxylic acid; 3-Cyclopropylpyrazole-5-carboxylic acid; 5-Cyclopropyl-2H-pyrazole-3-carboxylic acid; 5-Cyclopropyl-1H-pyrazole-3-carboxylic acid; 5-环丙基-1H-吡唑-3-羧酸; 3-环丙基吡唑-5-羧酸

Database IDs

• CAS Number: 890591-72-7; 401629-04-7
• MDL Number: MFCD03834492; MFCD04967194
• PubChem SID: 24883361; 160993905
• PubChem CID: 776464

CALCULATED PROPERTIES

• Acid pKa: 3.1780276
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2321887
• LogD (pH = 7.4): -2.611117
• Log P: 0.7661802
• Molar Refractivity: 38.8698 cm^3
• Polarizability: 14.267026 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C; 195-199 °C(lit.); ca 175°C dec.
• Partition Coefficient: 0.787
• Hydrophobicity(logP): 1.25

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; 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%; 94%; 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C7H8N2O2

DETAILS

Sigma Aldrich - 644935

Packaging
1, 5 g in glass bottle