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

• ChemBase ID: 40853
• Molecular Formular: C5H9N5O
• Molecular Mass: 155.15786
• Monoisotopic Mass: 155.08070993
• SMILES: c1(c(n(nc1)C)N)C(=O)NN
• Canonical SMILES: Cn1ncc(c1N)C(=O)NN
• InChI: InChI=1S/C5H9N5O/c1-10-4(6)3(2-8-10)5(11)9-7/h2H,6-7H2,1H3,(H,9,11)
• InChIKey: OFARNLCWFCSYMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-methyl-1H-pyrazole-4-carbohydrazide
• IUPAC Traditional name: 5-amino-1-methylpyrazole-4-carbohydrazide
• Synonyms: 5-Amino-1-methyl-1H-pyrazole-4-carbohydrazide

Database IDs

• CAS Number: 99347-21-4
• MDL Number: MFCD03425741
• PubChem SID: 162045616
• PubChem CID: 2763680

CALCULATED PROPERTIES

• Acid pKa: 13.294051
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1354945
• LogD (pH = 7.4): -1.1343791
• Log P: -1.1343645
• Molar Refractivity: 52.4776 cm^3
• Polarizability: 14.398492 Å^3
• Polar Surface Area: 98.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 240 °C; 237-240°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%