5-hydrazinyl-1,3-dimethyl-4-nitro-1H-pyrazole

• ChemBase ID: 81522
• Molecular Formular: C5H9N5O2
• Molecular Mass: 171.15726
• Monoisotopic Mass: 171.07562455
• SMILES: n1(c(c(c(n1)C)[N+](=O)[O-])NN)C
• Canonical SMILES: NNc1n(C)nc(c1[N+](=O)[O-])C
• InChI: InChI=1S/C5H9N5O2/c1-3-4(10(11)12)5(7-6)9(2)8-3/h7H,6H2,1-2H3
• InChIKey: CAORIXXJMUEMIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydrazinyl-1,3-dimethyl-4-nitro-1H-pyrazole
• IUPAC Traditional name: 5-hydrazinyl-1,3-dimethyl-4-nitropyrazole
• Synonyms: 5-hydrazino-1,3-dimethyl-4-nitro-1H-pyrazole

Database IDs

• CAS Number: 66971-55-9
• MDL Number: MFCD00052535
• PubChem SID: 162068641
• PubChem CID: 3537257

CALCULATED PROPERTIES

• Acid pKa: 16.704594
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5743401
• LogD (pH = 7.4): 0.60301584
• Log P: 0.60339385
• Molar Refractivity: 55.8376 cm^3
• Polarizability: 15.251535 Å^3
• Polar Surface Area: 101.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true