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

• ChemBase ID: 58597
• Molecular Formular: C4H4ClN3O2
• Molecular Mass: 161.54646
• Monoisotopic Mass: 160.99920406
• SMILES: c1(c(c(n[nH]1)C(=O)O)Cl)N
• Canonical SMILES: OC(=O)c1n[nH]c(c1Cl)N
• InChI: InChI=1S/C4H4ClN3O2/c5-1-2(4(9)10)7-8-3(1)6/h(H,9,10)(H3,6,7,8)
• InChIKey: MWZRQELJATZCTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 351990-69-7
• MDL Number: MFCD01528031; MFCD15146532
• PubChem SID: 162063360
• PubChem CID: 4385187

CALCULATED PROPERTIES

• Acid pKa: 4.148905
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5319161
• LogD (pH = 7.4): -3.0840876
• Log P: 0.18527277
• Molar Refractivity: 35.3881 cm^3
• Polarizability: 12.807947 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.059

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%