methyl 4-amino-1H-pyrazole-5-carboxylate hydrochloride

• ChemBase ID: 288314
• Molecular Formular: C5H8ClN3O2
• Molecular Mass: 177.58892
• Monoisotopic Mass: 177.03050419
• SMILES: O=C(c1c(N)cn[nH]1)OC.Cl
• Canonical SMILES: COC(=O)c1c(N)cn[nH]1.Cl
• InChI: InChI=1S/C5H7N3O2.ClH/c1-10-5(9)4-3(6)2-7-8-4;/h2H,6H2,1H3,(H,7,8);1H
• InChIKey: CBBBCKOGCFLVDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-1H-pyrazole-5-carboxylate hydrochloride
• IUPAC Traditional name: methyl 4-amino-2H-pyrazole-3-carboxylate hydrochloride
• Synonyms: Methyl 4-amino-1H-pyrazole-5-carboxylate hydrochloride

Database IDs

• CAS Number: 27116-93-4
• MDL Number: MFCD08752937
• PubChem SID: 180673845
• PubChem CID: 17390025

CALCULATED PROPERTIES

• Acid pKa: 13.771242
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.021979975
• LogD (pH = 7.4): 0.021981737
• Log P: 0.021981942
• Molar Refractivity: 36.3486 cm^3
• Polarizability: 12.812092 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%