5-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]furan-2-carbohydrazide

• ChemBase ID: 27157
• Molecular Formular: C11H13ClN4O2
• Molecular Mass: 268.69952
• Monoisotopic Mass: 268.07270336
• SMILES: n1(nc(c(c1C)Cl)C)Cc1oc(C(=O)NN)cc1
• Canonical SMILES: NNC(=O)c1ccc(o1)Cn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C11H13ClN4O2/c1-6-10(12)7(2)16(15-6)5-8-3-4-9(18-8)11(17)14-13/h3-4H,5,13H2,1-2H3,(H,14,17)
• InChIKey: PEVTUFBRMDVHAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]furan-2-carbohydrazide
• IUPAC Traditional name: 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbohydrazide
• Synonyms: 5-[(4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furohydrazide

Database IDs

• MDL Number: MFCD02253817
• PubChem SID: 160990464
• PubChem CID: 931585

CALCULATED PROPERTIES

• Acid pKa: 13.648482
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.593978
• LogD (pH = 7.4): 0.59495485
• Log P: 0.59496754
• Molar Refractivity: 79.9509 cm^3
• Polarizability: 25.16914 Å^3
• Polar Surface Area: 86.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false