ethyl 1-methyl-4-nitropyrrole-2-carboxylate;ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-[1-methyl-5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-methyl-2-pyridinyl)piperazine

C66H70F9N15O13 — CID 159185943

IUPACethyl 1-methyl-4-nitropyrrole-2-carboxylate;ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-[1-methyl-5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-methyl-2-pyridinyl)piperazine
SMILESCCOC(=O)c1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cn1C.CCOC(=O)c1cc([N+](=O)[O-])cn1C.Cc1ccc(N2CCN(C(=O)c3cc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cn3C)CC2)nc1.Cc1ccc(N2CCNCC2)nc1.O=C=Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H25F3N6O3.C16H16F3N3O4.C10H15N3.C8H4F3NO2.C8H10N2O4/c1-16-3-8-21(28-14-16)32-9-11-33(12-10-32)22(34)20-13-18(15-31(20)2)30-23(35)29-17-4-6-19(7-5-17)36-24(25,26)27;1-3-25-14(23)13-8-11(9-22(13)2)21-15(24)20-10-4-6-12(7-5-10)26-16(17,18)19;1-9-2-3-10(12-8-9)13-6-4-11-5-7-13;9-8(10,11)14-7-3-1-6(2-4-7)12-5-13;1-3-14-8(11)7-4-6(10(12)13)5-9(7)2/h3-8,13-15H,9-12H2,1-2H3,(H2,29,30,35);4-9H,3H2,1-2H3,(H2,20,21,24);2-3,8,11H,4-7H2,1H3;1-4H;4-5H,3H2,1-2H3
InChIKeyKNMIKANYOWXGFU-UHFFFAOYSA-N
MW1452.36 g/mol
LogP12.44
Rot. Bonds16

About ethyl 1-methyl-4-nitropyrrole-2-carboxylate;ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-[1-methyl-5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-methyl-2-pyridinyl)piperazine

ethyl 1-methyl-4-nitropyrrole-2-carboxylate;ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-[1-methyl-5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-methyl-2-pyridinyl)piperazine (PubChem CID 159185943) has the molecular formula C66H70F9N15O13 and a molecular weight of 1452.36 g/mol. Its IUPAC name is ethyl 1-methyl-4-nitropyrrole-2-carboxylate;ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-[1-methyl-5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-methyl-2-pyridinyl)piperazine.

Molecular Properties

Compound Nameethyl 1-methyl-4-nitropyrrole-2-carboxylate;ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-[1-methyl-5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-methyl-2-pyridinyl)piperazine
PubChem CID159185943
Molecular FormulaC66H70F9N15O13
Molecular Weight1452.36 g/mol
Exact Mass1451.51
IUPAC Nameethyl 1-methyl-4-nitropyrrole-2-carboxylate;ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-[1-methyl-5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-methyl-2-pyridinyl)piperazine
SMILESCCOC(=O)c1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cn1C.CCOC(=O)c1cc([N+](=O)[O-])cn1C.Cc1ccc(N2CCN(C(=O)c3cc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cn3C)CC2)nc1.Cc1ccc(N2CCNCC2)nc1.O=C=Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H25F3N6O3.C16H16F3N3O4.C10H15N3.C8H4F3NO2.C8H10N2O4/c1-16-3-8-21(28-14-16)32-9-11-33(12-10-32)22(34)20-13-18(15-31(20)2)30-23(35)29-17-4-6-19(7-5-17)36-24(25,26)27;1-3-25-14(23)13-8-11(9-22(13)2)21-15(24)20-10-4-6-12(7-5-10)26-16(17,18)19;1-9-2-3-10(12-8-9)13-6-4-11-5-7-13;9-8(10,11)14-7-3-1-6(2-4-7)12-5-13;1-3-14-8(11)7-4-6(10(12)13)5-9(7)2/h3-8,13-15H,9-12H2,1-2H3,(H2,29,30,35);4-9H,3H2,1-2H3,(H2,20,21,24);2-3,8,11H,4-7H2,1H3;1-4H;4-5H,3H2,1-2H3
InChIKeyKNMIKANYOWXGFU-UHFFFAOYSA-N
XLogP12.44
TPSA314.51 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001452.36
LogP ≤ 512.44
H-Bond Donors ≤ 55
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-methyl-4-nitropyrrole-2-carboxylate;ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-[1-methyl-5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-methyl-2-pyridinyl)piperazine with MolForge

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Related Compounds

1-benzylimidazole;ethyl 1-benzylimidazole-2-carboxylate;ethyl 1H-imidazole-2-carboxylate;ethyl 1-methyl-4-nitroimidazole-2-carboxylate;ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxylate;ethyl 5-nitro-1H-imidazole-2-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-[1-methyl-2-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-methyl-2-pyridinyl)piperazine
CID 157927541
Ethyl 2-nitro-1,3-thiazole-4-carboxylate;ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-thiazole-4-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-(5-methyl-2-pyridinyl)piperazine;1-[4-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 159318237
Ethyl 3-(4-methoxyphenyl)-1-(3-nitro-2-pyridinyl)pyrazole-5-carboxylate;ethyl 5-(4-methoxyphenyl)-1-(3-nitro-2-pyridinyl)pyrazole-3-carboxylate;ethyl 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylate;ethyl 5-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate
CID 160963196
1-benzylimidazole;ethyl 1-benzylimidazole-2-carboxylate;ethyl 1H-imidazole-2-carboxylate;ethyl 1-methyl-4-nitroimidazole-2-carboxylate;ethyl 1-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]imidazole-2-carboxylate;ethyl 5-nitro-1H-imidazole-2-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-[1-methyl-2-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;1-(5-methyl-2-pyridinyl)piperazine
CID 162034690
1-[(6-Amino-3-pyridinyl)methyl]-3-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]urea;1-[(6-amino-3-pyridinyl)methyl]-3-[2-oxo-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]urea;methyl 3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]benzoate
CID 160322585

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-nitropyrrole-2-carboxylate;ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-[1-methyl-5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-methyl-2-pyridinyl)piperazine?
The IUPAC name of ethyl 1-methyl-4-nitropyrrole-2-carboxylate;ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-[1-methyl-5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-methyl-2-pyridinyl)piperazine (CID 159185943) is ethyl 1-methyl-4-nitropyrrole-2-carboxylate;ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-[1-methyl-5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-methyl-2-pyridinyl)piperazine.
What is the SMILES notation for ethyl 1-methyl-4-nitropyrrole-2-carboxylate;ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-[1-methyl-5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-methyl-2-pyridinyl)piperazine?
The canonical SMILES for ethyl 1-methyl-4-nitropyrrole-2-carboxylate;ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-[1-methyl-5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-methyl-2-pyridinyl)piperazine is CCOC(=O)c1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cn1C.CCOC(=O)c1cc([N+](=O)[O-])cn1C.Cc1ccc(N2CCN(C(=O)c3cc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cn3C)CC2)nc1.Cc1ccc(N2CCNCC2)nc1.O=C=Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl 1-methyl-4-nitropyrrole-2-carboxylate;ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-[1-methyl-5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-methyl-2-pyridinyl)piperazine?
The InChIKey is KNMIKANYOWXGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O3.C16H16F3N3O4.C10H15N3.C8H4F3NO2.C8H10N2O4/c1-16-3-8-21(28-14-16)32-9-11-33(12-10-32)22(34)20-13-18(15-31(20)2)30-23(35)29-17-4-6-19(7-5-17)36-24(25,26)27;1-3-25-14(23)13-8-11(9-22(13)2)21-15(24)20-10-4-6-12(7-5-10)26-16(17,18)19;1-9-2-3-10(12-8-9)13-6-4-11-5-7-13;9-8(10,11)14-7-3-1-6(2-4-7)12-5-13;1-3-14-8(11)7-4-6(10(12)13)5-9(7)2/h3-8,13-15H,9-12H2,1-2H3,(H2,29,30,35);4-9H,3H2,1-2H3,(H2,20,21,24);2-3,8,11H,4-7H2,1H3;1-4H;4-5H,3H2,1-2H3.
What are the key properties of ethyl 1-methyl-4-nitropyrrole-2-carboxylate;ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-[1-methyl-5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-methyl-2-pyridinyl)piperazine?
ethyl 1-methyl-4-nitropyrrole-2-carboxylate;ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-[1-methyl-5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-methyl-2-pyridinyl)piperazine has a molecular weight of 1452.36 g/mol, XLogP of 12.44, 16 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-nitropyrrole-2-carboxylate;ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate;1-isocyanato-4-(trifluoromethoxy)benzene;1-[1-methyl-5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-methyl-2-pyridinyl)piperazine is sourced from PubChem (CID 159185943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).