4-amino-1H-pyrazole-5-carboxamide hydrate hydrochloride

• ChemBase ID: 310284
• Molecular Formular: C4H9ClN4O2
• Molecular Mass: 180.59286
• Monoisotopic Mass: 180.04140323
• SMILES: c1(c(cn[nH]1)N)C(=O)N.Cl.O
• Canonical SMILES: NC(=O)c1[nH]ncc1N.O.Cl
• InChI: InChI=1S/C4H6N4O.ClH.H2O/c5-2-1-7-8-3(2)4(6)9;;/h1H,5H2,(H2,6,9)(H,7,8);1H;1H2
• InChIKey: DKBNJNPDZMSITD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.13086
• 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