3-(2,5-dimethylphenyl)-1H-pyrazole-5-carbohydrazide

• ChemBase ID: 239901
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: c1(cc(n[nH]1)c1c(ccc(c1)C)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1[nH]nc(c1)c1cc(C)ccc1C
• InChI: InChI=1S/C12H14N4O/c1-7-3-4-8(2)9(5-7)10-6-11(16-15-10)12(17)14-13/h3-6H,13H2,1-2H3,(H,14,17)(H,15,16)
• InChIKey: YTHQGRVYNBONOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethylphenyl)-1H-pyrazole-5-carbohydrazide
• IUPAC Traditional name: 5-(2,5-dimethylphenyl)-2H-pyrazole-3-carbohydrazide
• Synonyms: 3-(2,5-dimethylphenyl)-1H-pyrazole-5-carbohydrazide

Database IDs

• MDL Number: MFCD07364359
• PubChem SID: 164295811
• PubChem CID: 16637156

CALCULATED PROPERTIES

• Acid pKa: 9.278375
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8105735
• LogD (pH = 7.4): 1.8059347
• Log P: 1.811514
• Molar Refractivity: 68.032 cm^3
• Polarizability: 25.879313 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.198

Product Information

• Purity: 95%