1H-pyrrole-2-carbohydrazide

• ChemBase ID: 40978
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: C(=O)(c1[nH]ccc1)NN
• Canonical SMILES: NNC(=O)c1ccc[nH]1
• InChI: InChI=1S/C5H7N3O/c6-8-5(9)4-2-1-3-7-4/h1-3,7H,6H2,(H,8,9)
• InChIKey: FQIAWPZQJCAPSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrole-2-carbohydrazide
• IUPAC Traditional name: 1H-pyrrole-2-carbohydrazide
• Synonyms: 1H-Pyrrole-2-carbohydrazide

Database IDs

• CAS Number: 50269-95-9
• MDL Number: MFCD00141885
• PubChem SID: 162045741
• PubChem CID: 281610

CALCULATED PROPERTIES

• Acid pKa: 13.59141
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.47378117
• LogD (pH = 7.4): -0.47271818
• Log P: -0.47270435
• Molar Refractivity: 34.2568 cm^3
• Polarizability: 12.329015 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C; 236 - 238 °C; 236-238°C
• Hydrophobicity(logP): -0.533

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%