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

• ChemBase ID: 59050
• Molecular Formular: C5H7ClN4O
• Molecular Mass: 174.58828
• Monoisotopic Mass: 174.03083854
• SMILES: n1n(cc(c1Cl)C(=O)NN)C
• Canonical SMILES: Cn1cc(c(n1)Cl)C(=O)NN
• InChI: InChI=1S/C5H7ClN4O/c1-10-2-3(4(6)9-10)5(11)8-7/h2H,7H2,1H3,(H,8,11)
• InChIKey: IBBJIYFPZOBAQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16992555
• PubChem SID: 162063813
• PubChem CID: 51342129

CALCULATED PROPERTIES

• Acid pKa: 11.493455
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.22108392
• LogD (pH = 7.4): -0.22054636
• Log P: -0.22050767
• Molar Refractivity: 54.39 cm^3
• Polarizability: 15.277346 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