4-nitroso-1H-pyrazol-5-amine

• ChemBase ID: 278432
• Molecular Formular: C3H4N4O
• Molecular Mass: 112.09006
• Monoisotopic Mass: 112.03851077
• SMILES: c1(c(cn[nH]1)N=O)N
• Canonical SMILES: Nc1c(cn[nH]1)N=O
• InChI: InChI=1S/C3H4N4O/c4-3-2(7-8)1-5-6-3/h1H,(H3,4,5,6)
• InChIKey: VOTMIABKERSZFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitroso-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-nitroso-2H-pyrazol-3-amine
• Synonyms: 4-nitroso-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD19215808
• PubChem SID: 164334342
• PubChem CID: 18769505

CALCULATED PROPERTIES

• Acid pKa: 7.909115
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2637445
• LogD (pH = 7.4): 0.15161845
• Log P: 0.26550293
• Molar Refractivity: 29.2725 cm^3
• Polarizability: 9.435227 Å^3
• Polar Surface Area: 84.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.049

Product Information

• Purity: 95%