3-[1-(2-azanylethyl)-3,5-diethyl-pyrazol-4-yl]oxy-5-methyl-benzenecarbonitrile phosphate

Systemtic Name: 3-[1-(2-azanylethyl)-3,5-diethyl-pyrazol-4-yl]oxy-5-methyl-benzenecarbonitrile phosphate Openeye Name: 3-[1-(2-aminoethyl)-3,5-diethyl-pyrazol-4-yl]oxy-5-methyl-benzonitrile phosphate CAS Name: 3-[[1-(2-aminoethyl)-3,5-diethyl-4-pyrazolyl]oxy]-5-methylbenzonitrile phosphate IUPAC Name: 3-[1-(2-aminoethyl)-3,5-diethylpyrazol-4-yl]oxy-5-methylbenzonitrile phosphate Traditional Name: 3-[1-(2-aminoethyl)-3,5-diethyl-pyrazol-4-yl]oxy-5-methyl-benzonitrile phosphate Formula: C17H22N4O5P-3 MolecularWeight: 393.354141

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=NN1CCN)CC)OC2=CC(=CC(=C2)C)C#N.[O-]P(=O)([O-])[O-]

Isomeric SMILES

CCC1=C(C(=NN1CCN)CC)OC2=CC(=CC(=C2)C)C#N.[O-]P(=O)([O-])[O-]

InChI

InChI=1S/C17H22N4O.H3O4P/c1-4-15-17(16(5-2)21(20-15)7-6-18)22-14-9-12(3)8-13(10-14)11-19;1-5(2,3)4/h8-10H,4-7,18H2,1-3H3;(H3,1,2,3,4)/p-3