acetic acid;cyclohexanecarbonyl chloride;ethyl 2,2,2-trifluoroacetate;methane;(5-nitro-2-pyridinyl)hydrazine;2-(5-nitro-2-pyridinyl)-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-3-ol;5-nitro-2-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-pyridin-3-ylethanone;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]cyclohexanecarboxamide;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione

C98H91ClF18N26O16 — CID 161231344

IUPACacetic acid;cyclohexanecarbonyl chloride;ethyl 2,2,2-trifluoroacetate;methane;(5-nitro-2-pyridinyl)hydrazine;2-(5-nitro-2-pyridinyl)-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-3-ol;5-nitro-2-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-pyridin-3-ylethanone;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]cyclohexanecarboxamide;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione
SMILESC.CC(=O)O.CC(=O)c1cccnc1.CCOC(=O)C(F)(F)F.NNc1ccc([N+](=O)[O-])cn1.Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nc1.O=C(CC(=O)C(F)(F)F)c1cccnc1.O=C(Cl)C1CCCCC1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nc1)C1CCCCC1.O=[N+]([O-])c1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nc1.O=[N+]([O-])c1ccc(N2N=C(c3cccnc3)CC2(O)C(F)(F)F)nc1
InChIInChI=1S/C21H20F3N5O.C14H10F3N5O3.C14H8F3N5O2.C14H10F3N5.C9H6F3NO2.C7H11ClO.C7H7NO.C5H6N4O2.C4H5F3O2.C2H4O2.CH4/c22-21(23,24)18-11-17(15-7-4-10-25-12-15)28-29(18)19-9-8-16(13-26-19)27-20(30)14-5-2-1-3-6-14;15-14(16,17)13(23)6-11(9-2-1-5-18-7-9)20-21(13)12-4-3-10(8-19-12)22(24)25;15-14(16,17)12-6-11(9-2-1-5-18-7-9)20-21(12)13-4-3-10(8-19-13)22(23)24;15-14(16,17)12-6-11(9-2-1-5-19-7-9)21-22(12)13-4-3-10(18)8-20-13;10-9(11,12)8(15)4-7(14)6-2-1-3-13-5-6;8-7(9)6-4-2-1-3-5-6;1-6(9)7-3-2-4-8-5-7;6-8-5-2-1-4(3-7-5)9(10)11;1-2-9-3(8)4(5,6)7;1-2(3)4;/h4,7-14H,1-3,5-6H2,(H,27,30);1-5,7-8,23H,6H2;1-8H;1-8H,18H2;1-3,5H,4H2;6H,1-5H2;2-5H,1H3;1-3H,6H2,(H,7,8);2H2,1H3;1H3,(H,3,4);1H4
InChIKeyPPSINEANPHICMD-UHFFFAOYSA-N
MW2266.39 g/mol
LogP20.82
Rot. Bonds20

About acetic acid;cyclohexanecarbonyl chloride;ethyl 2,2,2-trifluoroacetate;methane;(5-nitro-2-pyridinyl)hydrazine;2-(5-nitro-2-pyridinyl)-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-3-ol;5-nitro-2-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-pyridin-3-ylethanone;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]cyclohexanecarboxamide;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione

acetic acid;cyclohexanecarbonyl chloride;ethyl 2,2,2-trifluoroacetate;methane;(5-nitro-2-pyridinyl)hydrazine;2-(5-nitro-2-pyridinyl)-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-3-ol;5-nitro-2-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-pyridin-3-ylethanone;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]cyclohexanecarboxamide;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione (PubChem CID 161231344) has the molecular formula C98H91ClF18N26O16 and a molecular weight of 2266.39 g/mol. Its IUPAC name is acetic acid;cyclohexanecarbonyl chloride;ethyl 2,2,2-trifluoroacetate;methane;(5-nitro-2-pyridinyl)hydrazine;2-(5-nitro-2-pyridinyl)-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-3-ol;5-nitro-2-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-pyridin-3-ylethanone;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]cyclohexanecarboxamide;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione.

Molecular Properties

Compound Nameacetic acid;cyclohexanecarbonyl chloride;ethyl 2,2,2-trifluoroacetate;methane;(5-nitro-2-pyridinyl)hydrazine;2-(5-nitro-2-pyridinyl)-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-3-ol;5-nitro-2-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-pyridin-3-ylethanone;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]cyclohexanecarboxamide;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione
PubChem CID161231344
Molecular FormulaC98H91ClF18N26O16
Molecular Weight2266.39 g/mol
Exact Mass2264.65
IUPAC Nameacetic acid;cyclohexanecarbonyl chloride;ethyl 2,2,2-trifluoroacetate;methane;(5-nitro-2-pyridinyl)hydrazine;2-(5-nitro-2-pyridinyl)-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-3-ol;5-nitro-2-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-pyridin-3-ylethanone;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]cyclohexanecarboxamide;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione
SMILESC.CC(=O)O.CC(=O)c1cccnc1.CCOC(=O)C(F)(F)F.NNc1ccc([N+](=O)[O-])cn1.Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nc1.O=C(CC(=O)C(F)(F)F)c1cccnc1.O=C(Cl)C1CCCCC1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nc1)C1CCCCC1.O=[N+]([O-])c1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nc1.O=[N+]([O-])c1ccc(N2N=C(c3cccnc3)CC2(O)C(F)(F)F)nc1
InChIInChI=1S/C21H20F3N5O.C14H10F3N5O3.C14H8F3N5O2.C14H10F3N5.C9H6F3NO2.C7H11ClO.C7H7NO.C5H6N4O2.C4H5F3O2.C2H4O2.CH4/c22-21(23,24)18-11-17(15-7-4-10-25-12-15)28-29(18)19-9-8-16(13-26-19)27-20(30)14-5-2-1-3-6-14;15-14(16,17)13(23)6-11(9-2-1-5-18-7-9)20-21(13)12-4-3-10(8-19-12)22(24)25;15-14(16,17)12-6-11(9-2-1-5-18-7-9)20-21(12)13-4-3-10(8-19-13)22(23)24;15-14(16,17)12-6-11(9-2-1-5-19-7-9)21-22(12)13-4-3-10(18)8-20-13;10-9(11,12)8(15)4-7(14)6-2-1-3-13-5-6;8-7(9)6-4-2-1-3-5-6;1-6(9)7-3-2-4-8-5-7;6-8-5-2-1-4(3-7-5)9(10)11;1-2-9-3(8)4(5,6)7;1-2(3)4;/h4,7-14H,1-3,5-6H2,(H,27,30);1-5,7-8,23H,6H2;1-8H;1-8H,18H2;1-3,5H,4H2;6H,1-5H2;2-5H,1H3;1-3H,6H2,(H,7,8);2H2,1H3;1H3,(H,3,4);1H4
InChIKeyPPSINEANPHICMD-UHFFFAOYSA-N
XLogP20.82
TPSA585.55 Ų
H-Bond Donors6
H-Bond Acceptors37
Rotatable Bonds20
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002266.39
LogP ≤ 520.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acetic acid;cyclohexanecarbonyl chloride;ethyl 2,2,2-trifluoroacetate;methane;(5-nitro-2-pyridinyl)hydrazine;2-(5-nitro-2-pyridinyl)-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-3-ol;5-nitro-2-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-pyridin-3-ylethanone;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]cyclohexanecarboxamide;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;cyclohexanecarbonyl chloride;ethyl 2,2,2-trifluoroacetate;methane;(5-nitro-2-pyridinyl)hydrazine;2-(5-nitro-2-pyridinyl)-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-3-ol;5-nitro-2-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-pyridin-3-ylethanone;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]cyclohexanecarboxamide;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione?
The IUPAC name of acetic acid;cyclohexanecarbonyl chloride;ethyl 2,2,2-trifluoroacetate;methane;(5-nitro-2-pyridinyl)hydrazine;2-(5-nitro-2-pyridinyl)-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-3-ol;5-nitro-2-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-pyridin-3-ylethanone;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]cyclohexanecarboxamide;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione (CID 161231344) is acetic acid;cyclohexanecarbonyl chloride;ethyl 2,2,2-trifluoroacetate;methane;(5-nitro-2-pyridinyl)hydrazine;2-(5-nitro-2-pyridinyl)-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-3-ol;5-nitro-2-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-pyridin-3-ylethanone;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]cyclohexanecarboxamide;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione.
What is the SMILES notation for acetic acid;cyclohexanecarbonyl chloride;ethyl 2,2,2-trifluoroacetate;methane;(5-nitro-2-pyridinyl)hydrazine;2-(5-nitro-2-pyridinyl)-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-3-ol;5-nitro-2-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-pyridin-3-ylethanone;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]cyclohexanecarboxamide;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione?
The canonical SMILES for acetic acid;cyclohexanecarbonyl chloride;ethyl 2,2,2-trifluoroacetate;methane;(5-nitro-2-pyridinyl)hydrazine;2-(5-nitro-2-pyridinyl)-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-3-ol;5-nitro-2-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-pyridin-3-ylethanone;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]cyclohexanecarboxamide;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione is C.CC(=O)O.CC(=O)c1cccnc1.CCOC(=O)C(F)(F)F.NNc1ccc([N+](=O)[O-])cn1.Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nc1.O=C(CC(=O)C(F)(F)F)c1cccnc1.O=C(Cl)C1CCCCC1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nc1)C1CCCCC1.O=[N+]([O-])c1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nc1.O=[N+]([O-])c1ccc(N2N=C(c3cccnc3)CC2(O)C(F)(F)F)nc1.
What is the InChIKey of acetic acid;cyclohexanecarbonyl chloride;ethyl 2,2,2-trifluoroacetate;methane;(5-nitro-2-pyridinyl)hydrazine;2-(5-nitro-2-pyridinyl)-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-3-ol;5-nitro-2-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-pyridin-3-ylethanone;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]cyclohexanecarboxamide;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione?
The InChIKey is PPSINEANPHICMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O.C14H10F3N5O3.C14H8F3N5O2.C14H10F3N5.C9H6F3NO2.C7H11ClO.C7H7NO.C5H6N4O2.C4H5F3O2.C2H4O2.CH4/c22-21(23,24)18-11-17(15-7-4-10-25-12-15)28-29(18)19-9-8-16(13-26-19)27-20(30)14-5-2-1-3-6-14;15-14(16,17)13(23)6-11(9-2-1-5-18-7-9)20-21(13)12-4-3-10(8-19-12)22(24)25;15-14(16,17)12-6-11(9-2-1-5-18-7-9)20-21(12)13-4-3-10(8-19-13)22(23)24;15-14(16,17)12-6-11(9-2-1-5-19-7-9)21-22(12)13-4-3-10(18)8-20-13;10-9(11,12)8(15)4-7(14)6-2-1-3-13-5-6;8-7(9)6-4-2-1-3-5-6;1-6(9)7-3-2-4-8-5-7;6-8-5-2-1-4(3-7-5)9(10)11;1-2-9-3(8)4(5,6)7;1-2(3)4;/h4,7-14H,1-3,5-6H2,(H,27,30);1-5,7-8,23H,6H2;1-8H;1-8H,18H2;1-3,5H,4H2;6H,1-5H2;2-5H,1H3;1-3H,6H2,(H,7,8);2H2,1H3;1H3,(H,3,4);1H4.
What are the key properties of acetic acid;cyclohexanecarbonyl chloride;ethyl 2,2,2-trifluoroacetate;methane;(5-nitro-2-pyridinyl)hydrazine;2-(5-nitro-2-pyridinyl)-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-3-ol;5-nitro-2-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-pyridin-3-ylethanone;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]cyclohexanecarboxamide;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione?
acetic acid;cyclohexanecarbonyl chloride;ethyl 2,2,2-trifluoroacetate;methane;(5-nitro-2-pyridinyl)hydrazine;2-(5-nitro-2-pyridinyl)-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-3-ol;5-nitro-2-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-pyridin-3-ylethanone;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]cyclohexanecarboxamide;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione has a molecular weight of 2266.39 g/mol, XLogP of 20.82, 20 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;cyclohexanecarbonyl chloride;ethyl 2,2,2-trifluoroacetate;methane;(5-nitro-2-pyridinyl)hydrazine;2-(5-nitro-2-pyridinyl)-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-3-ol;5-nitro-2-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-pyridin-3-ylethanone;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]cyclohexanecarboxamide;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione is sourced from PubChem (CID 161231344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).