3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 15162
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(c2ccc(cc2)OC)cc(n[nH]1)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1[nH]nc(c1)C(=O)O
• InChI: InChI=1S/C11H10N2O3/c1-16-8-4-2-7(3-5-8)9-6-10(11(14)15)13-12-9/h2-6H,1H3,(H,12,13)(H,14,15)
• InChIKey: VHWPBROOEIJLIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid; 5-(4-methoxyphenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(4-methoxyphenyl)-2H-pyrazole-3-carboxylic acid; 5-(4-methoxyphenyl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 5-(4-Methoxy-phenyl)-2H-pyrazole-3-carboxylic acid; 5-(4-Methoxy-phenyl)-1H-pyrazole-3-carboxylic acid; 5-(4-Methoxyphenyl)-1H-pyrazole-3-carboxylic acid; 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid; 3-(4-Methoxyphenyl)-1H-pyrazole-5-carboxylic acid; 3-(4-甲氧苯基)-1H-吡唑-5-羧酸

Database IDs

• CAS Number: 27069-16-5; 890006-68-5
• MDL Number: MFCD03716564; MFCD03030168
• PubChem SID: 160978469; 24882575
• PubChem CID: 1085887

CALCULATED PROPERTIES

• Acid pKa: 3.1673934
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5787974
• LogD (pH = 7.4): -1.7208054
• Log P: 1.7304182
• Molar Refractivity: 58.1065 cm^3
• Polarizability: 22.932093 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C; 221-225 °C(lit.)
• Partition Coefficient: 2.054
• Hydrophobicity(logP): 2.594

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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+%; 97%; 98%
• Empirical Formula (Hill Notation): C11H10N2O3

DETAILS

Sigma Aldrich - 633720

Packaging
1, 5 g in glass bottle