methyl 4-amino-5-chloro-1H-pyrazole-3-carboxylate

• ChemBase ID: 799777
• Molecular Formular: C5H6ClN3O2
• Molecular Mass: 175.57304
• Monoisotopic Mass: 175.01485413
• SMILES: [nH]1nc(c(c1Cl)N)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c(c1N)Cl
• InChI: InChI=1S/C5H6ClN3O2/c1-11-5(10)3-2(7)4(6)9-8-3/h7H2,1H3,(H,8,9)
• InChIKey: ZOUSLBGWEOKVSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-5-chloro-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 4-amino-5-chloro-1H-pyrazole-3-carboxylate
• Synonyms: methyl 4-amino-5-chloro-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

• Acid pKa: 10.810321
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.60688436
• LogD (pH = 7.4): 0.6067218
• Log P: 0.60688645
• Molar Refractivity: 40.905 cm^3
• Polarizability: 14.810597 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%