2,6-dichloro-N'-(1,5-dimethyl-1H-pyrazole-3-carbonyl)pyridine-4-carbohydrazide

• ChemBase ID: 86450
• Molecular Formular: C12H11Cl2N5O2
• Molecular Mass: 328.15404
• Monoisotopic Mass: 327.02897998
• SMILES: n1c(cc(n1C)C)C(=O)NNC(=O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)NNC(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C12H11Cl2N5O2/c1-6-3-8(18-19(6)2)12(21)17-16-11(20)7-4-9(13)15-10(14)5-7/h3-5H,1-2H3,(H,16,20)(H,17,21)
• InChIKey: JFHDKBLDTXSIHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N'-(1,5-dimethyl-1H-pyrazole-3-carbonyl)pyridine-4-carbohydrazide
• IUPAC Traditional name: 2,6-dichloro-N'-(1,5-dimethylpyrazole-3-carbonyl)pyridine-4-carbohydrazide
• Synonyms: N'4-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-2,6-dichloropyridine-4-carbohydrazide

Database IDs

• MDL Number: MFCD00221103
• PubChem SID: 162073566
• PubChem CID: 2798947

CALCULATED PROPERTIES

• Acid pKa: 11.674877
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5326508
• LogD (pH = 7.4): 1.5326337
• Log P: 1.5326542
• Molar Refractivity: 91.9292 cm^3
• Polarizability: 29.137798 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true