4-amino-1H-pyrazole-5-carboxamide dihydrochloride

• ChemBase ID: 55412
• Molecular Formular: C4H8Cl2N4O
• Molecular Mass: 199.03852
• Monoisotopic Mass: 198.00751626
• SMILES: c1(c(cn[nH]1)N)C(=O)N.Cl.Cl
• Canonical SMILES: NC(=O)c1[nH]ncc1N.Cl.Cl
• InChI: InChI=1S/C4H6N4O.2ClH/c5-2-1-7-8-3(2)4(6)9;;/h1H,5H2,(H2,6,9)(H,7,8);2*1H
• InChIKey: NQSVYLWJBUVZHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1H-pyrazole-5-carboxamide dihydrochloride
• IUPAC Traditional name: 4-amino-2H-pyrazole-3-carboxamide dihydrochloride
• Synonyms: 4-Amino-1H-pyrazole-5-carboxamide dihydrochloride

Database IDs

• CAS Number: 67221-50-5
• MDL Number: MFCD16038566
• PubChem SID: 162060175
• PubChem CID: 50998507

CALCULATED PROPERTIES

• Acid pKa: 14.494548
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1308599
• LogD (pH = 7.4): -1.1308548
• Log P: -1.1308547
• Molar Refractivity: 33.4017 cm^3
• Polarizability: 11.228237 Å^3
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false