5-amino-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 13941
• Molecular Formular: C10H8ClN3O2
• Molecular Mass: 237.64242
• Monoisotopic Mass: 237.03050419
• SMILES: n1(c2cc(ccc2)Cl)c(c(cn1)C(=O)O)N
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1N)C(=O)O
• InChI: InChI=1S/C10H8ClN3O2/c11-6-2-1-3-7(4-6)14-9(12)8(5-13-14)10(15)16/h1-5H,12H2,(H,15,16)
• InChIKey: LNIMZORHQHNQPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-amino-1-(3-chlorophenyl)pyrazole-4-carboxylic acid
• Synonyms: 5-amino-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylic acid; 5-Amino-1-(3-chloro-phenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD00973941
• PubChem SID: 160977248
• PubChem CID: 726105

CALCULATED PROPERTIES

• Acid pKa: 4.106798
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.80641586
• LogD (pH = 7.4): -0.87459356
• Log P: 2.231057
• Molar Refractivity: 60.4344 cm^3
• Polarizability: 22.7943 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.193

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%