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

• ChemBase ID: 40551
• Molecular Formular: C10H11N5O
• Molecular Mass: 217.22724
• Monoisotopic Mass: 217.09636
• SMILES: c1(c(cnn1c1ccccc1)C(=O)NN)N
• Canonical SMILES: NNC(=O)c1cnn(c1N)c1ccccc1
• InChI: InChI=1S/C10H11N5O/c11-9-8(10(16)14-12)6-13-15(9)7-4-2-1-3-5-7/h1-6H,11-12H2,(H,14,16)
• InChIKey: KCNDYIDCXSPGDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-phenyl-1H-pyrazole-4-carbohydrazide
• IUPAC Traditional name: 5-amino-1-phenylpyrazole-4-carbohydrazide
• Synonyms: 5-Amino-1-phenyl-1H-pyrazole-4-carbohydrazide

Database IDs

• CAS Number: 58046-54-1
• MDL Number: MFCD03056132
• PubChem SID: 162045314
• PubChem CID: 353959

CALCULATED PROPERTIES

• Acid pKa: 13.175687
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.52270836
• LogD (pH = 7.4): 0.52358216
• Log P: 0.52359396
• Molar Refractivity: 61.9359 cm^3
• Polarizability: 22.80725 Å^3
• Polar Surface Area: 98.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190 °C; 188-190°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%