ethyl 1-ethylimidazole-2-carboxylate;(1-ethyl-4-nitroimidazol-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone;1-[1-ethyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)imidazol-4-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-4-(trifluoromethyl)benzene;1-pyridin-2-ylpiperazine

C65H73F6N17O8 — CID 161021613

About ethyl 1-ethylimidazole-2-carboxylate;(1-ethyl-4-nitroimidazol-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone;1-[1-ethyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)imidazol-4-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-4-(trifluoromethyl)benzene;1-pyridin-2-ylpiperazine

ethyl 1-ethylimidazole-2-carboxylate;(1-ethyl-4-nitroimidazol-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone;1-[1-ethyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)imidazol-4-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-4-(trifluoromethyl)benzene;1-pyridin-2-ylpiperazine (PubChem CID 161021613) has the molecular formula C65H73F6N17O8 and a molecular weight of 1334.40 g/mol. Its IUPAC name is ethyl 1-ethylimidazole-2-carboxylate;(1-ethyl-4-nitroimidazol-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone;1-[1-ethyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)imidazol-4-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-4-(trifluoromethyl)benzene;1-pyridin-2-ylpiperazine.

Molecular Properties

• Compound Name: ethyl 1-ethylimidazole-2-carboxylate;(1-ethyl-4-nitroimidazol-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone;1-[1-ethyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)imidazol-4-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-4-(trifluoromethyl)benzene;1-pyridin-2-ylpiperazine
• PubChem CID: 161021613
• Molecular Formula: C65H73F6N17O8
• Molecular Weight: 1334.40 g/mol
• Exact Mass: 1333.57
• IUPAC Name: ethyl 1-ethylimidazole-2-carboxylate;(1-ethyl-4-nitroimidazol-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone;1-[1-ethyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)imidazol-4-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-4-(trifluoromethyl)benzene;1-pyridin-2-ylpiperazine
• SMILES: CCOC(=O)c1nccn1CC.CCn1cc(CC(=O)Cc2ccc(C(F)(F)F)cc2)nc1C(=O)N1CCN(c2ccccn2)CC1.CCn1cc([N+](=O)[O-])nc1C(=O)N1CCN(c2ccccn2)CC1.O=C=Nc1ccc(C(F)(F)F)cc1.c1ccc(N2CCNCC2)nc1
• InChI: InChI=1S/C25H26F3N5O2.C15H18N6O3.C9H13N3.C8H4F3NO.C8H12N2O2/c1-2-31-17-20(16-21(34)15-18-6-8-19(9-7-18)25(26,27)28)30-23(31)24(35)33-13-11-32(12-14-33)22-5-3-4-10-29-22;1-2-18-11-13(21(23)24)17-14(18)15(22)20-9-7-19(8-10-20)12-5-3-4-6-16-12;1-2-4-11-9(3-1)12-7-5-10-6-8-12;9-8(10,11)6-1-3-7(4-2-6)12-5-13;1-3-10-6-5-9-7(10)8(11)12-4-2/h3-10,17H,2,11-16H2,1H3;3-6,11H,2,7-10H2,1H3;1-4,10H,5-8H2;1-4H;5-6H,3-4H2,1-2H3
• InChIKey: TYLIORRUOGYCAS-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 270.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1334.40
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethylimidazole-2-carboxylate;(1-ethyl-4-nitroimidazol-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone;1-[1-ethyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)imidazol-4-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-4-(trifluoromethyl)benzene;1-pyridin-2-ylpiperazine?

The IUPAC name of ethyl 1-ethylimidazole-2-carboxylate;(1-ethyl-4-nitroimidazol-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone;1-[1-ethyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)imidazol-4-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-4-(trifluoromethyl)benzene;1-pyridin-2-ylpiperazine (CID 161021613) is ethyl 1-ethylimidazole-2-carboxylate;(1-ethyl-4-nitroimidazol-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone;1-[1-ethyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)imidazol-4-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-4-(trifluoromethyl)benzene;1-pyridin-2-ylpiperazine.

What is the SMILES notation for ethyl 1-ethylimidazole-2-carboxylate;(1-ethyl-4-nitroimidazol-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone;1-[1-ethyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)imidazol-4-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-4-(trifluoromethyl)benzene;1-pyridin-2-ylpiperazine?

The canonical SMILES for ethyl 1-ethylimidazole-2-carboxylate;(1-ethyl-4-nitroimidazol-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone;1-[1-ethyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)imidazol-4-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-4-(trifluoromethyl)benzene;1-pyridin-2-ylpiperazine is CCOC(=O)c1nccn1CC.CCn1cc(CC(=O)Cc2ccc(C(F)(F)F)cc2)nc1C(=O)N1CCN(c2ccccn2)CC1.CCn1cc([N+](=O)[O-])nc1C(=O)N1CCN(c2ccccn2)CC1.O=C=Nc1ccc(C(F)(F)F)cc1.c1ccc(N2CCNCC2)nc1.

What is the InChIKey of ethyl 1-ethylimidazole-2-carboxylate;(1-ethyl-4-nitroimidazol-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone;1-[1-ethyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)imidazol-4-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-4-(trifluoromethyl)benzene;1-pyridin-2-ylpiperazine?

The InChIKey is TYLIORRUOGYCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2.C15H18N6O3.C9H13N3.C8H4F3NO.C8H12N2O2/c1-2-31-17-20(16-21(34)15-18-6-8-19(9-7-18)25(26,27)28)30-23(31)24(35)33-13-11-32(12-14-33)22-5-3-4-10-29-22;1-2-18-11-13(21(23)24)17-14(18)15(22)20-9-7-19(8-10-20)12-5-3-4-6-16-12;1-2-4-11-9(3-1)12-7-5-10-6-8-12;9-8(10,11)6-1-3-7(4-2-6)12-5-13;1-3-10-6-5-9-7(10)8(11)12-4-2/h3-10,17H,2,11-16H2,1H3;3-6,11H,2,7-10H2,1H3;1-4,10H,5-8H2;1-4H;5-6H,3-4H2,1-2H3.

What are the key properties of ethyl 1-ethylimidazole-2-carboxylate;(1-ethyl-4-nitroimidazol-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone;1-[1-ethyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)imidazol-4-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-4-(trifluoromethyl)benzene;1-pyridin-2-ylpiperazine?

ethyl 1-ethylimidazole-2-carboxylate;(1-ethyl-4-nitroimidazol-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone;1-[1-ethyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)imidazol-4-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-4-(trifluoromethyl)benzene;1-pyridin-2-ylpiperazine has a molecular weight of 1334.40 g/mol, XLogP of 9.05, 16 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-ethylimidazole-2-carboxylate;(1-ethyl-4-nitroimidazol-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone;1-[1-ethyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)imidazol-4-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-4-(trifluoromethyl)benzene;1-pyridin-2-ylpiperazine is sourced from PubChem (CID 161021613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).