5-[5-[(2-chloro-4-pyridinyl)oxy]-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine;2-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]pyridine;diazene;ethyl 3-oxobutanoate;methane;molecular hydrogen;pyrimidin-5-ylboronic acid;2-[4-[[4-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;hydrate

C54H55BCl2F9N19O10 — CID 157349880

IUPAC5-[5-[(2-chloro-4-pyridinyl)oxy]-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine;2-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]pyridine;diazene;ethyl 3-oxobutanoate;methane;molecular hydrogen;pyrimidin-5-ylboronic acid;2-[4-[[4-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;hydrate
SMILESC.CC(C)(O)c1cc(Nc2cc(Oc3cc(C(F)(F)F)nn3-c3cncnc3)ccn2)ccn1.CCOC(=O)CC(C)=O.FC(F)(F)c1cc(Oc2ccnc(Cl)c2)n(-c2cncnc2)n1.FC(F)(F)c1cc(Oc2ccnc(Cl)c2)n[nH]1.O.OB(O)c1cncnc1.[H]/N=N/[H].[H][H]
InChIInChI=1S/C21H18F3N7O2.C13H7ClF3N5O.C9H5ClF3N3O.C6H10O3.C4H5BN2O2.CH4.H2N2.H2O.H2/c1-20(2,32)16-7-13(3-5-27-16)29-18-8-15(4-6-28-18)33-19-9-17(21(22,23)24)30-31(19)14-10-25-12-26-11-14;14-11-3-9(1-2-20-11)23-12-4-10(13(15,16)17)21-22(12)8-5-18-7-19-6-8;10-7-3-5(1-2-14-7)17-8-4-6(15-16-8)9(11,12)13;1-3-9-6(8)4-5(2)7;8-5(9)4-1-6-3-7-2-4;;1-2;;/h3-12,32H,1-2H3,(H,27,28,29);1-7H;1-4H,(H,15,16);3-4H2,1-2H3;1-3,8-9H;1H4;1-2H;1H2;1H/b;;;;;;2-1+;;
InChIKeyWDYWPJZAJRQJHD-YRSJTSKRSA-N
MW1382.86 g/mol
LogP10.36
Rot. Bonds15

About 5-[5-[(2-chloro-4-pyridinyl)oxy]-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine;2-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]pyridine;diazene;ethyl 3-oxobutanoate;methane;molecular hydrogen;pyrimidin-5-ylboronic acid;2-[4-[[4-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;hydrate

5-[5-[(2-chloro-4-pyridinyl)oxy]-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine;2-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]pyridine;diazene;ethyl 3-oxobutanoate;methane;molecular hydrogen;pyrimidin-5-ylboronic acid;2-[4-[[4-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;hydrate (PubChem CID 157349880) has the molecular formula C54H55BCl2F9N19O10 and a molecular weight of 1382.86 g/mol. Its IUPAC name is 5-[5-[(2-chloro-4-pyridinyl)oxy]-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine;2-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]pyridine;diazene;ethyl 3-oxobutanoate;methane;molecular hydrogen;pyrimidin-5-ylboronic acid;2-[4-[[4-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;hydrate.

Molecular Properties

Compound Name5-[5-[(2-chloro-4-pyridinyl)oxy]-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine;2-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]pyridine;diazene;ethyl 3-oxobutanoate;methane;molecular hydrogen;pyrimidin-5-ylboronic acid;2-[4-[[4-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;hydrate
PubChem CID157349880
Molecular FormulaC54H55BCl2F9N19O10
Molecular Weight1382.86 g/mol
Exact Mass1381.37
IUPAC Name5-[5-[(2-chloro-4-pyridinyl)oxy]-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine;2-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]pyridine;diazene;ethyl 3-oxobutanoate;methane;molecular hydrogen;pyrimidin-5-ylboronic acid;2-[4-[[4-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;hydrate
SMILESC.CC(C)(O)c1cc(Nc2cc(Oc3cc(C(F)(F)F)nn3-c3cncnc3)ccn2)ccn1.CCOC(=O)CC(C)=O.FC(F)(F)c1cc(Oc2ccnc(Cl)c2)n(-c2cncnc2)n1.FC(F)(F)c1cc(Oc2ccnc(Cl)c2)n[nH]1.O.OB(O)c1cncnc1.[H]/N=N/[H].[H][H]
InChIInChI=1S/C21H18F3N7O2.C13H7ClF3N5O.C9H5ClF3N3O.C6H10O3.C4H5BN2O2.CH4.H2N2.H2O.H2/c1-20(2,32)16-7-13(3-5-27-16)29-18-8-15(4-6-28-18)33-19-9-17(21(22,23)24)30-31(19)14-10-25-12-26-11-14;14-11-3-9(1-2-20-11)23-12-4-10(13(15,16)17)21-22(12)8-5-18-7-19-6-8;10-7-3-5(1-2-14-7)17-8-4-6(15-16-8)9(11,12)13;1-3-9-6(8)4-5(2)7;8-5(9)4-1-6-3-7-2-4;;1-2;;/h3-12,32H,1-2H3,(H,27,28,29);1-7H;1-4H,(H,15,16);3-4H2,1-2H3;1-3,8-9H;1H4;1-2H;1H2;1H/b;;;;;;2-1+;;
InChIKeyWDYWPJZAJRQJHD-YRSJTSKRSA-N
XLogP10.36
TPSA416.20 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds15
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001382.86
LogP ≤ 510.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-[5-[(2-chloro-4-pyridinyl)oxy]-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine;2-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]pyridine;diazene;ethyl 3-oxobutanoate;methane;molecular hydrogen;pyrimidin-5-ylboronic acid;2-[4-[[4-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;hydrate with MolForge

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Related Compounds

2-[4-[[4-[1-(4-Chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-(2,6-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-pyridin-2-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
CID 159821542

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2-chloro-4-pyridinyl)oxy]-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine;2-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]pyridine;diazene;ethyl 3-oxobutanoate;methane;molecular hydrogen;pyrimidin-5-ylboronic acid;2-[4-[[4-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;hydrate?
The IUPAC name of 5-[5-[(2-chloro-4-pyridinyl)oxy]-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine;2-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]pyridine;diazene;ethyl 3-oxobutanoate;methane;molecular hydrogen;pyrimidin-5-ylboronic acid;2-[4-[[4-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;hydrate (CID 157349880) is 5-[5-[(2-chloro-4-pyridinyl)oxy]-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine;2-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]pyridine;diazene;ethyl 3-oxobutanoate;methane;molecular hydrogen;pyrimidin-5-ylboronic acid;2-[4-[[4-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;hydrate.
What is the SMILES notation for 5-[5-[(2-chloro-4-pyridinyl)oxy]-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine;2-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]pyridine;diazene;ethyl 3-oxobutanoate;methane;molecular hydrogen;pyrimidin-5-ylboronic acid;2-[4-[[4-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;hydrate?
The canonical SMILES for 5-[5-[(2-chloro-4-pyridinyl)oxy]-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine;2-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]pyridine;diazene;ethyl 3-oxobutanoate;methane;molecular hydrogen;pyrimidin-5-ylboronic acid;2-[4-[[4-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;hydrate is C.CC(C)(O)c1cc(Nc2cc(Oc3cc(C(F)(F)F)nn3-c3cncnc3)ccn2)ccn1.CCOC(=O)CC(C)=O.FC(F)(F)c1cc(Oc2ccnc(Cl)c2)n(-c2cncnc2)n1.FC(F)(F)c1cc(Oc2ccnc(Cl)c2)n[nH]1.O.OB(O)c1cncnc1.[H]/N=N/[H].[H][H].
What is the InChIKey of 5-[5-[(2-chloro-4-pyridinyl)oxy]-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine;2-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]pyridine;diazene;ethyl 3-oxobutanoate;methane;molecular hydrogen;pyrimidin-5-ylboronic acid;2-[4-[[4-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;hydrate?
The InChIKey is WDYWPJZAJRQJHD-YRSJTSKRSA-N. The full InChI is InChI=1S/C21H18F3N7O2.C13H7ClF3N5O.C9H5ClF3N3O.C6H10O3.C4H5BN2O2.CH4.H2N2.H2O.H2/c1-20(2,32)16-7-13(3-5-27-16)29-18-8-15(4-6-28-18)33-19-9-17(21(22,23)24)30-31(19)14-10-25-12-26-11-14;14-11-3-9(1-2-20-11)23-12-4-10(13(15,16)17)21-22(12)8-5-18-7-19-6-8;10-7-3-5(1-2-14-7)17-8-4-6(15-16-8)9(11,12)13;1-3-9-6(8)4-5(2)7;8-5(9)4-1-6-3-7-2-4;;1-2;;/h3-12,32H,1-2H3,(H,27,28,29);1-7H;1-4H,(H,15,16);3-4H2,1-2H3;1-3,8-9H;1H4;1-2H;1H2;1H/b;;;;;;2-1+;;.
What are the key properties of 5-[5-[(2-chloro-4-pyridinyl)oxy]-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine;2-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]pyridine;diazene;ethyl 3-oxobutanoate;methane;molecular hydrogen;pyrimidin-5-ylboronic acid;2-[4-[[4-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;hydrate?
5-[5-[(2-chloro-4-pyridinyl)oxy]-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine;2-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]pyridine;diazene;ethyl 3-oxobutanoate;methane;molecular hydrogen;pyrimidin-5-ylboronic acid;2-[4-[[4-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;hydrate has a molecular weight of 1382.86 g/mol, XLogP of 10.36, 15 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2-chloro-4-pyridinyl)oxy]-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine;2-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]pyridine;diazene;ethyl 3-oxobutanoate;methane;molecular hydrogen;pyrimidin-5-ylboronic acid;2-[4-[[4-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;hydrate is sourced from PubChem (CID 157349880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).