1,5-dimethyl-2-phenyl-4-propan-2-yl-pyrazol-3-one; 1,3,7-trimethylpurine-2,6-dione

Systemtic Name: 1,5-dimethyl-2-phenyl-4-propan-2-yl-pyrazol-3-one; 1,3,7-trimethylpurine-2,6-dione Openeye Name: 4-isopropyl-1,5-dimethyl-2-phenyl-pyrazol-3-one; 1,3,7-trimethylpurine-2,6-dione CAS Name: 1,5-dimethyl-2-phenyl-4-propan-2-yl-3-pyrazolone; 1,3,7-trimethylpurine-2,6-dione IUPAC Name: 1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one; 1,3,7-trimethylpurine-2,6-dione Traditional Name: caffeine; 4-isopropyl-1,5-dimethyl-2-phenyl-3-pyrazolin-3-one Formula: C22H28N6O3 MolecularWeight: 424.49612

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C.CN1C=NC2=C1C(=O)N(C(=O)N2C)C

Isomeric SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C.CN1C=NC2=C1C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C14H18N2O.C8H10N4O2/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h5-10H,1-4H3;4H,1-3H3