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

• ChemBase ID: 27335
• Molecular Formular: C5H7ClN4O
• Molecular Mass: 174.58828
• Monoisotopic Mass: 174.03083854
• SMILES: c1(n(ncc1Cl)C)C(=O)NN
• Canonical SMILES: Cn1ncc(c1C(=O)NN)Cl
• InChI: InChI=1S/C5H7ClN4O/c1-10-4(5(11)9-7)3(6)2-8-10/h2H,7H2,1H3,(H,9,11)
• InChIKey: PPLCIHVXGDFWGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-methyl-1H-pyrazole-5-carbohydrazide
• IUPAC Traditional name: 4-chloro-2-methylpyrazole-3-carbohydrazide
• Synonyms: 4-Chloro-1-methyl-1H-pyrazole-5-carbohydrazide

Database IDs

• MDL Number: MFCD01459852
• PubChem SID: 160990642
• PubChem CID: 588755

CALCULATED PROPERTIES

• Acid pKa: 12.774049
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5214417
• LogD (pH = 7.4): -0.5206949
• Log P: -0.5206837
• Molar Refractivity: 53.2062 cm^3
• Polarizability: 15.239083 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false