2-chloro-N'-{2-[5-(pyrrolidin-1-yl)-2H-1,2,3,4-tetrazol-2-yl]acetyl}acetohydrazide

• ChemBase ID: 85392
• Molecular Formular: C9H14ClN7O2
• Molecular Mass: 287.70616
• Monoisotopic Mass: 287.0897504
• SMILES: n1c(N2CCCC2)nnn1CC(=O)NNC(=O)CCl
• Canonical SMILES: ClCC(=O)NNC(=O)Cn1nnc(n1)N1CCCC1
• InChI: InChI=1S/C9H14ClN7O2/c10-5-7(18)11-12-8(19)6-17-14-9(13-15-17)16-3-1-2-4-16/h1-6H2,(H,11,18)(H,12,19)
• InChIKey: IXDJAGSCPFODJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N'-{2-[5-(pyrrolidin-1-yl)-2H-1,2,3,4-tetrazol-2-yl]acetyl}acetohydrazide
• IUPAC Traditional name: 2-chloro-N'-{2-[5-(pyrrolidin-1-yl)-1,2,3,4-tetrazol-2-yl]acetyl}acetohydrazide
• Synonyms: N'-(2-chloroacetyl)-2-[5-(1-pyrrolidinyl)-2H-1,2,3,4-tetraazol-2-yl]acetohydrazide

Database IDs

• MDL Number: MFCD02090136
• PubChem SID: 162072508
• PubChem CID: 3651565

CALCULATED PROPERTIES

• Acid pKa: 7.6431828
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.3348292
• LogD (pH = 7.4): -0.5010497
• Log P: -0.33207312
• Molar Refractivity: 80.6666 cm^3
• Polarizability: 25.065992 Å^3
• Polar Surface Area: 105.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true