5-amino-1-benzyl-1H-pyrazole-4-carbohydrazide

• ChemBase ID: 239974
• Molecular Formular: C11H13N5O
• Molecular Mass: 231.25382
• Monoisotopic Mass: 231.11201006
• SMILES: c1(c(n(nc1)Cc1ccccc1)N)C(=O)NN
• Canonical SMILES: NNC(=O)c1cnn(c1N)Cc1ccccc1
• InChI: InChI=1S/C11H13N5O/c12-10-9(11(17)15-13)6-14-16(10)7-8-4-2-1-3-5-8/h1-6H,7,12-13H2,(H,15,17)
• InChIKey: QQRCQUWTDHLMKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-benzyl-1H-pyrazole-4-carbohydrazide
• IUPAC Traditional name: 5-amino-1-benzylpyrazole-4-carbohydrazide
• Synonyms: 5-amino-1-benzyl-1H-pyrazole-4-carbohydrazide

Database IDs

• MDL Number: MFCD01408841
• PubChem SID: 164295884
• PubChem CID: 781738

CALCULATED PROPERTIES

• Acid pKa: 13.27403
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.58904094
• LogD (pH = 7.4): 0.5900947
• Log P: 0.59010863
• Molar Refractivity: 77.0902 cm^3
• Polarizability: 23.90542 Å^3
• Polar Surface Area: 98.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.245

Product Information

• Purity: 95%