bis(trichloromethyl) carbonate;butan-1-amine;N-butyl-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;1-chloro-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine;N-[3-(diaminomethylideneamino)propyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride

C78H96Cl16N18O6 — CID 158181415

IUPACbis(trichloromethyl) carbonate;butan-1-amine;N-butyl-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;1-chloro-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine;N-[3-(diaminomethylideneamino)propyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride
SMILESCCCCN.CCCCNC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)nn2C)CC1.Cn1nc(-c2cccc(Cl)c2Cl)cc1C1CCN(C(=O)Cl)CC1.Cn1nc(-c2cccc(Cl)c2Cl)cc1C1CCN(C(=O)NCCCN=C(N)N)CC1.Cn1nc(-c2cccc(Cl)c2Cl)cc1C1CCN(Cl)CC1.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl
InChIInChI=1S/C20H27Cl2N7O.C20H26Cl2N4O.C16H16Cl3N3O.C15H16Cl3N3.C4H11N.C3Cl6O3/c1-28-17(12-16(27-28)14-4-2-5-15(21)18(14)22)13-6-10-29(11-7-13)20(30)26-9-3-8-25-19(23)24;1-3-4-10-23-20(27)26-11-8-14(9-12-26)18-13-17(24-25(18)2)15-6-5-7-16(21)19(15)22;1-21-14(10-5-7-22(8-6-10)16(19)23)9-13(20-21)11-3-2-4-12(17)15(11)18;1-20-14(10-5-7-21(18)8-6-10)9-13(19-20)11-3-2-4-12(16)15(11)17;1-2-3-4-5;4-2(5,6)11-1(10)12-3(7,8)9/h2,4-5,12-13H,3,6-11H2,1H3,(H,26,30)(H4,23,24,25);5-7,13-14H,3-4,8-12H2,1-2H3,(H,23,27);2-4,9-10H,5-8H2,1H3;2-4,9-10H,5-8H2,1H3;2-5H2,1H3;
InChIKeyFYQIAKWJKJCXGV-UHFFFAOYSA-N
MW1948.99 g/mol
LogP22.23
Rot. Bonds17

About bis(trichloromethyl) carbonate;butan-1-amine;N-butyl-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;1-chloro-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine;N-[3-(diaminomethylideneamino)propyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride

bis(trichloromethyl) carbonate;butan-1-amine;N-butyl-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;1-chloro-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine;N-[3-(diaminomethylideneamino)propyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride (PubChem CID 158181415) has the molecular formula C78H96Cl16N18O6 and a molecular weight of 1948.99 g/mol. Its IUPAC name is bis(trichloromethyl) carbonate;butan-1-amine;N-butyl-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;1-chloro-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine;N-[3-(diaminomethylideneamino)propyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride.

Molecular Properties

Compound Namebis(trichloromethyl) carbonate;butan-1-amine;N-butyl-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;1-chloro-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine;N-[3-(diaminomethylideneamino)propyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride
PubChem CID158181415
Molecular FormulaC78H96Cl16N18O6
Molecular Weight1948.99 g/mol
Exact Mass1940.28
IUPAC Namebis(trichloromethyl) carbonate;butan-1-amine;N-butyl-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;1-chloro-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine;N-[3-(diaminomethylideneamino)propyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride
SMILESCCCCN.CCCCNC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)nn2C)CC1.Cn1nc(-c2cccc(Cl)c2Cl)cc1C1CCN(C(=O)Cl)CC1.Cn1nc(-c2cccc(Cl)c2Cl)cc1C1CCN(C(=O)NCCCN=C(N)N)CC1.Cn1nc(-c2cccc(Cl)c2Cl)cc1C1CCN(Cl)CC1.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl
InChIInChI=1S/C20H27Cl2N7O.C20H26Cl2N4O.C16H16Cl3N3O.C15H16Cl3N3.C4H11N.C3Cl6O3/c1-28-17(12-16(27-28)14-4-2-5-15(21)18(14)22)13-6-10-29(11-7-13)20(30)26-9-3-8-25-19(23)24;1-3-4-10-23-20(27)26-11-8-14(9-12-26)18-13-17(24-25(18)2)15-6-5-7-16(21)19(15)22;1-21-14(10-5-7-22(8-6-10)16(19)23)9-13(20-21)11-3-2-4-12(17)15(11)18;1-20-14(10-5-7-21(18)8-6-10)9-13(19-20)11-3-2-4-12(16)15(11)17;1-2-3-4-5;4-2(5,6)11-1(10)12-3(7,8)9/h2,4-5,12-13H,3,6-11H2,1H3,(H,26,30)(H4,23,24,25);5-7,13-14H,3-4,8-12H2,1-2H3,(H,23,27);2-4,9-10H,5-8H2,1H3;2-4,9-10H,5-8H2,1H3;2-5H2,1H3;
InChIKeyFYQIAKWJKJCXGV-UHFFFAOYSA-N
XLogP22.23
TPSA285.46 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001948.99
LogP ≤ 522.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze bis(trichloromethyl) carbonate;butan-1-amine;N-butyl-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;1-chloro-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine;N-[3-(diaminomethylideneamino)propyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(trichloromethyl) carbonate;butan-1-amine;N-butyl-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;1-chloro-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine;N-[3-(diaminomethylideneamino)propyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride?
The IUPAC name of bis(trichloromethyl) carbonate;butan-1-amine;N-butyl-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;1-chloro-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine;N-[3-(diaminomethylideneamino)propyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride (CID 158181415) is bis(trichloromethyl) carbonate;butan-1-amine;N-butyl-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;1-chloro-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine;N-[3-(diaminomethylideneamino)propyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride.
What is the SMILES notation for bis(trichloromethyl) carbonate;butan-1-amine;N-butyl-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;1-chloro-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine;N-[3-(diaminomethylideneamino)propyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride?
The canonical SMILES for bis(trichloromethyl) carbonate;butan-1-amine;N-butyl-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;1-chloro-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine;N-[3-(diaminomethylideneamino)propyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride is CCCCN.CCCCNC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)nn2C)CC1.Cn1nc(-c2cccc(Cl)c2Cl)cc1C1CCN(C(=O)Cl)CC1.Cn1nc(-c2cccc(Cl)c2Cl)cc1C1CCN(C(=O)NCCCN=C(N)N)CC1.Cn1nc(-c2cccc(Cl)c2Cl)cc1C1CCN(Cl)CC1.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.
What is the InChIKey of bis(trichloromethyl) carbonate;butan-1-amine;N-butyl-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;1-chloro-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine;N-[3-(diaminomethylideneamino)propyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride?
The InChIKey is FYQIAKWJKJCXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2N7O.C20H26Cl2N4O.C16H16Cl3N3O.C15H16Cl3N3.C4H11N.C3Cl6O3/c1-28-17(12-16(27-28)14-4-2-5-15(21)18(14)22)13-6-10-29(11-7-13)20(30)26-9-3-8-25-19(23)24;1-3-4-10-23-20(27)26-11-8-14(9-12-26)18-13-17(24-25(18)2)15-6-5-7-16(21)19(15)22;1-21-14(10-5-7-22(8-6-10)16(19)23)9-13(20-21)11-3-2-4-12(17)15(11)18;1-20-14(10-5-7-21(18)8-6-10)9-13(19-20)11-3-2-4-12(16)15(11)17;1-2-3-4-5;4-2(5,6)11-1(10)12-3(7,8)9/h2,4-5,12-13H,3,6-11H2,1H3,(H,26,30)(H4,23,24,25);5-7,13-14H,3-4,8-12H2,1-2H3,(H,23,27);2-4,9-10H,5-8H2,1H3;2-4,9-10H,5-8H2,1H3;2-5H2,1H3;.
What are the key properties of bis(trichloromethyl) carbonate;butan-1-amine;N-butyl-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;1-chloro-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine;N-[3-(diaminomethylideneamino)propyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride?
bis(trichloromethyl) carbonate;butan-1-amine;N-butyl-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;1-chloro-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine;N-[3-(diaminomethylideneamino)propyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride has a molecular weight of 1948.99 g/mol, XLogP of 22.23, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trichloromethyl) carbonate;butan-1-amine;N-butyl-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;1-chloro-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine;N-[3-(diaminomethylideneamino)propyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride is sourced from PubChem (CID 158181415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).