1H-imidazole-5-carbohydrazide

• ChemBase ID: 237159
• Molecular Formular: C4H6N4O
• Molecular Mass: 126.11664
• Monoisotopic Mass: 126.05416083
• SMILES: c1(C(=O)NN)[nH]cnc1
• Canonical SMILES: NNC(=O)c1cnc[nH]1
• InChI: InChI=1S/C4H6N4O/c5-8-4(9)3-1-6-2-7-3/h1-2H,5H2,(H,6,7)(H,8,9)
• InChIKey: FYMACJSAHLBMHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazole-5-carbohydrazide
• IUPAC Traditional name: 3H-imidazole-4-carbohydrazide
• Synonyms: 1H-imidazole-5-carbohydrazide

Database IDs

• CAS Number: 18329-78-7
• MDL Number: MFCD09839062
• PubChem SID: 164293069
• PubChem CID: 225355

CALCULATED PROPERTIES

• Acid pKa: 9.290678
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.7998779
• LogD (pH = 7.4): -1.6781683
• Log P: -1.6710585
• Molar Refractivity: 32.4528 cm^3
• Polarizability: 11.496455 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.98

Product Information

• Purity: 95%; 98%