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]urea;1-isocyanato-4-(trifluoromethyl)benzene;1-pyridin-2-ylpiperazine

C63H71F6N19O8 — CID 159118572

IUPACethyl 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]urea;1-isocyanato-4-(trifluoromethyl)benzene;1-pyridin-2-ylpiperazine
SMILESCCOC(=O)c1nccn1CC.CCn1cc(NC(=O)Nc2ccc(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
InChIInChI=1S/C23H24F3N7O2.C15H18N6O3.C9H13N3.C8H4F3NO.C8H12N2O2/c1-2-31-15-18(30-22(35)28-17-8-6-16(7-9-17)23(24,25)26)29-20(31)21(34)33-13-11-32(12-14-33)19-5-3-4-10-27-19;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/h3-10,15H,2,11-14H2,1H3,(H2,28,30,35);3-6,11H,2,7-10H2,1H3;1-4,10H,5-8H2;1-4H;5-6H,3-4H2,1-2H3
InChIKeyKFJYWLGVYAHAPU-UHFFFAOYSA-N
MW1336.37 g/mol
LogP9.34
Rot. Bonds14

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]urea;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]urea;1-isocyanato-4-(trifluoromethyl)benzene;1-pyridin-2-ylpiperazine (PubChem CID 159118572) has the molecular formula C63H71F6N19O8 and a molecular weight of 1336.37 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]urea;1-isocyanato-4-(trifluoromethyl)benzene;1-pyridin-2-ylpiperazine.

Molecular Properties

Compound Nameethyl 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]urea;1-isocyanato-4-(trifluoromethyl)benzene;1-pyridin-2-ylpiperazine
PubChem CID159118572
Molecular FormulaC63H71F6N19O8
Molecular Weight1336.37 g/mol
Exact Mass1335.56
IUPAC Nameethyl 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]urea;1-isocyanato-4-(trifluoromethyl)benzene;1-pyridin-2-ylpiperazine
SMILESCCOC(=O)c1nccn1CC.CCn1cc(NC(=O)Nc2ccc(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
InChIInChI=1S/C23H24F3N7O2.C15H18N6O3.C9H13N3.C8H4F3NO.C8H12N2O2/c1-2-31-15-18(30-22(35)28-17-8-6-16(7-9-17)23(24,25)26)29-20(31)21(34)33-13-11-32(12-14-33)19-5-3-4-10-27-19;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/h3-10,15H,2,11-14H2,1H3,(H2,28,30,35);3-6,11H,2,7-10H2,1H3;1-4,10H,5-8H2;1-4H;5-6H,3-4H2,1-2H3
InChIKeyKFJYWLGVYAHAPU-UHFFFAOYSA-N
XLogP9.34
TPSA294.50 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001336.37
LogP ≤ 59.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

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'}

Analyze 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]urea;1-isocyanato-4-(trifluoromethyl)benzene;1-pyridin-2-ylpiperazine with MolForge

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Related Compounds

butyl 9-ethylpurine-2-carboxylate;2-chloro-N-ethyl-5-nitropyrimidin-4-amine;2-chloro-9-ethylpurine;2-chloro-4-N-ethylpyrimidine-4,5-diamine;2,4-dichloro-5-nitropyrimidine;ethanamine;9-ethylpurine-2-carboxylic acid;9-ethyl-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]purine-2-carboxamide
CID 158269382
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
4-(4-Morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)aniline;1-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]-3-propylurea;4-[2-(4-nitrophenyl)-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]morpholine;1-nitrosopropane
CID 157319410
1-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one;N-[1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]-3-phenylprop-2-ynamide;[1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl] 3-phenylprop-2-ynoate
CID 160324446
2-[Bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;2-[2-[2-[bis(2-hydroperoxyethyl)amino]ethyl-[2-[[6-[4-(4-nitrophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;di(imidazol-3-ium-1-yl)methanone;di(imidazol-1-yl)methanone;4-[2-[2-(2,6-dioxomorpholin-4-yl)ethyl-[2-(3-methylimidazol-3-ium-1-yl)-2-oxoethyl]amino]ethyl]morpholine-2,6-dione;tris(1-fluoro-2-methylperoxyethyne);molecular fluorine
CID 161288612

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]urea;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]urea;1-isocyanato-4-(trifluoromethyl)benzene;1-pyridin-2-ylpiperazine (CID 159118572) 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]urea;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]urea;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]urea;1-isocyanato-4-(trifluoromethyl)benzene;1-pyridin-2-ylpiperazine is CCOC(=O)c1nccn1CC.CCn1cc(NC(=O)Nc2ccc(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]urea;1-isocyanato-4-(trifluoromethyl)benzene;1-pyridin-2-ylpiperazine?
The InChIKey is KFJYWLGVYAHAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N7O2.C15H18N6O3.C9H13N3.C8H4F3NO.C8H12N2O2/c1-2-31-15-18(30-22(35)28-17-8-6-16(7-9-17)23(24,25)26)29-20(31)21(34)33-13-11-32(12-14-33)19-5-3-4-10-27-19;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/h3-10,15H,2,11-14H2,1H3,(H2,28,30,35);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]urea;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]urea;1-isocyanato-4-(trifluoromethyl)benzene;1-pyridin-2-ylpiperazine has a molecular weight of 1336.37 g/mol, XLogP of 9.34, 14 rotatable bonds, 3 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]urea;1-isocyanato-4-(trifluoromethyl)benzene;1-pyridin-2-ylpiperazine is sourced from PubChem (CID 159118572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).