5-amino-1-(6-chloropyridazin-3-yl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 81568
• Molecular Formular: C8H5ClN6
• Molecular Mass: 220.6185
• Monoisotopic Mass: 220.02642187
• SMILES: n1(c2ccc(nn2)Cl)c(c(C#N)cn1)N
• Canonical SMILES: N#Cc1cnn(c1N)c1ccc(nn1)Cl
• InChI: InChI=1S/C8H5ClN6/c9-6-1-2-7(14-13-6)15-8(11)5(3-10)4-12-15/h1-2,4H,11H2
• InChIKey: LMNKIHGNJVOKAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(6-chloropyridazin-3-yl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-(6-chloropyridazin-3-yl)pyrazole-4-carbonitrile
• Synonyms: 5-amino-1-(6-chloropyridazin-3-yl)-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD00206425
• PubChem SID: 162068687
• PubChem CID: 6401133

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3966707
• LogD (pH = 7.4): 0.39676142
• Log P: 0.39676258
• Molar Refractivity: 57.981 cm^3
• Polarizability: 19.980118 Å^3
• Polar Surface Area: 93.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true