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

• ChemBase ID: 309322
• Molecular Formular: C5H6ClN3O2
• Molecular Mass: 175.57304
• Monoisotopic Mass: 175.01485413
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c(c1Cl)N
• InChI: InChI=1S/C5H6ClN3O2/c1-11-5(10)3-2(6)4(7)9-8-3/h1H3,(H3,7,8,9)
• InChIKey: IMRRCYCWOKFZGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502828

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.33108243
• LogD (pH = 7.4): 0.3246836
• Log P: 0.33116683
• Molar Refractivity: 40.1572 cm^3
• Polarizability: 14.828388 Å^3
• Polar Surface Area: 81.0 Å^2