3-amino-4-chloro-1-methyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 283468
• Molecular Formular: C5H6ClN3O2
• Molecular Mass: 175.57304
• Monoisotopic Mass: 175.01485413
• SMILES: c1(c(c(nn1C)N)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1n(C)nc(c1Cl)N
• InChI: InChI=1S/C5H6ClN3O2/c1-9-3(5(10)11)2(6)4(7)8-9/h1H3,(H2,7,8)(H,10,11)
• InChIKey: FKLBITCNEZKXJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-1-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-amino-4-chloro-2-methylpyrazole-3-carboxylic acid
• Synonyms: 3-amino-4-chloro-1-methyl-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06805289
• PubChem SID: 180668999
• PubChem CID: 19619950

CALCULATED PROPERTIES

• Acid pKa: 3.93622
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2338239
• LogD (pH = 7.4): -2.8523335
• Log P: 0.34826615
• Molar Refractivity: 51.9138 cm^3
• Polarizability: 14.53731 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.57

Product Information

• Purity: 95%