4-chloro-1H-pyrrole-2-carbohydrazide

• ChemBase ID: 250247
• Molecular Formular: C5H6ClN3O
• Molecular Mass: 159.57364
• Monoisotopic Mass: 159.01993951
• SMILES: c1(cc(c[nH]1)Cl)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(c[nH]1)Cl
• InChI: InChI=1S/C5H6ClN3O/c6-3-1-4(8-2-3)5(10)9-7/h1-2,8H,7H2,(H,9,10)
• InChIKey: CKLPNMNXTRKZJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1H-pyrrole-2-carbohydrazide
• IUPAC Traditional name: 4-chloro-1H-pyrrole-2-carbohydrazide
• Synonyms: 4-chloro-1H-pyrrole-2-carbohydrazide

Database IDs

• MDL Number: MFCD07343824
• PubChem SID: 164306157
• PubChem CID: 7130843

CALCULATED PROPERTIES

• Acid pKa: 11.966774
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.13033043
• LogD (pH = 7.4): 0.13131627
• Log P: 0.13134032
• Molar Refractivity: 39.0616 cm^3
• Polarizability: 14.285831 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 0.302

Product Information

• Purity: 95%