7-bromo-1-[(4-methoxyphenyl)methyl]-4-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazole;4-bromo-7-[1-(oxan-2-yl)pyrazol-4-yl]-2H-benzotriazole;4,7-dibromo-2H-benzotriazole;6-[3-[(4-methoxyphenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;6-[7-(1H-pyrazol-4-yl)-2H-benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;2,2,2-trifluoroacetic acid

C115H129BBr4F3N37O10 — CID 162064051

IUPAC7-bromo-1-[(4-methoxyphenyl)methyl]-4-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazole;4-bromo-7-[1-(oxan-2-yl)pyrazol-4-yl]-2H-benzotriazole;4,7-dibromo-2H-benzotriazole;6-[3-[(4-methoxyphenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;6-[7-(1H-pyrazol-4-yl)-2H-benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;2,2,2-trifluoroacetic acid
SMILESBrc1ccc(-c2cnn(C3CCCCO3)c2)c2n[nH]nc12.Brc1ccc(Br)c2n[nH]nc12.CC1(C)CC(n2nnc3cc(-c4ccc(-c5cn[nH]c5)c5n[nH]nc45)nnc32)CC(C)(C)N1.CC1(C)OB(c2cnn(C3CCCCO3)c2)OC1(C)C.COc1ccc(Cn2nnc3c(-c4cnn(C5CCCCO5)c4)ccc(-c4cc5nnn(C6CC(C)(C)NC(C)(C)C6)c5nn4)c32)cc1.COc1ccc(Cn2nnc3c(-c4cnn(C5CCCCO5)c4)ccc(Br)c32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H41N11O2.C22H22BrN5O2.C22H25N11.C14H23BN2O3.C14H14BrN5O.C6H3Br2N3.C2HF3O2/c1-34(2)17-24(18-35(3,4)41-34)46-33-29(38-43-46)16-28(37-40-33)27-14-13-26(23-19-36-44(21-23)30-8-6-7-15-48-30)31-32(27)45(42-39-31)20-22-9-11-25(47-5)12-10-22;1-29-17-7-5-15(6-8-17)13-28-22-19(23)10-9-18(21(22)25-26-28)16-12-24-27(14-16)20-4-2-3-11-30-20;1-21(2)8-13(9-22(3,4)30-21)33-20-17(26-32-33)7-16(25-29-20)15-6-5-14(12-10-23-24-11-12)18-19(15)28-31-27-18;1-13(2)14(3,4)20-15(19-13)11-9-16-17(10-11)12-7-5-6-8-18-12;15-11-5-4-10(13-14(11)18-19-17-13)9-7-16-20(8-9)12-3-1-2-6-21-12;7-3-1-2-4(8)6-5(3)9-11-10-6;3-2(4,5)1(6)7/h9-14,16,19,21,24,30,41H,6-8,15,17-18,20H2,1-5H3;5-10,12,14,20H,2-4,11,13H2,1H3;5-7,10-11,13,30H,8-9H2,1-4H3,(H,23,24)(H,27,28,31);9-10,12H,5-8H2,1-4H3;4-5,7-8,12H,1-3,6H2,(H,17,18,19);1-2H,(H,9,10,11);(H,6,7)
InChIKeyXIBSNPDWTJJKPW-UHFFFAOYSA-N
MW2576.97 g/mol
LogP21.86
Rot. Bonds19

About 7-bromo-1-[(4-methoxyphenyl)methyl]-4-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazole;4-bromo-7-[1-(oxan-2-yl)pyrazol-4-yl]-2H-benzotriazole;4,7-dibromo-2H-benzotriazole;6-[3-[(4-methoxyphenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;6-[7-(1H-pyrazol-4-yl)-2H-benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;2,2,2-trifluoroacetic acid

7-bromo-1-[(4-methoxyphenyl)methyl]-4-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazole;4-bromo-7-[1-(oxan-2-yl)pyrazol-4-yl]-2H-benzotriazole;4,7-dibromo-2H-benzotriazole;6-[3-[(4-methoxyphenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;6-[7-(1H-pyrazol-4-yl)-2H-benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;2,2,2-trifluoroacetic acid (PubChem CID 162064051) has the molecular formula C115H129BBr4F3N37O10 and a molecular weight of 2576.97 g/mol. Its IUPAC name is 7-bromo-1-[(4-methoxyphenyl)methyl]-4-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazole;4-bromo-7-[1-(oxan-2-yl)pyrazol-4-yl]-2H-benzotriazole;4,7-dibromo-2H-benzotriazole;6-[3-[(4-methoxyphenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;6-[7-(1H-pyrazol-4-yl)-2H-benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-bromo-1-[(4-methoxyphenyl)methyl]-4-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazole;4-bromo-7-[1-(oxan-2-yl)pyrazol-4-yl]-2H-benzotriazole;4,7-dibromo-2H-benzotriazole;6-[3-[(4-methoxyphenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;6-[7-(1H-pyrazol-4-yl)-2H-benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;2,2,2-trifluoroacetic acid
PubChem CID162064051
Molecular FormulaC115H129BBr4F3N37O10
Molecular Weight2576.97 g/mol
Exact Mass2571.75
IUPAC Name7-bromo-1-[(4-methoxyphenyl)methyl]-4-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazole;4-bromo-7-[1-(oxan-2-yl)pyrazol-4-yl]-2H-benzotriazole;4,7-dibromo-2H-benzotriazole;6-[3-[(4-methoxyphenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;6-[7-(1H-pyrazol-4-yl)-2H-benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;2,2,2-trifluoroacetic acid
SMILESBrc1ccc(-c2cnn(C3CCCCO3)c2)c2n[nH]nc12.Brc1ccc(Br)c2n[nH]nc12.CC1(C)CC(n2nnc3cc(-c4ccc(-c5cn[nH]c5)c5n[nH]nc45)nnc32)CC(C)(C)N1.CC1(C)OB(c2cnn(C3CCCCO3)c2)OC1(C)C.COc1ccc(Cn2nnc3c(-c4cnn(C5CCCCO5)c4)ccc(-c4cc5nnn(C6CC(C)(C)NC(C)(C)C6)c5nn4)c32)cc1.COc1ccc(Cn2nnc3c(-c4cnn(C5CCCCO5)c4)ccc(Br)c32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H41N11O2.C22H22BrN5O2.C22H25N11.C14H23BN2O3.C14H14BrN5O.C6H3Br2N3.C2HF3O2/c1-34(2)17-24(18-35(3,4)41-34)46-33-29(38-43-46)16-28(37-40-33)27-14-13-26(23-19-36-44(21-23)30-8-6-7-15-48-30)31-32(27)45(42-39-31)20-22-9-11-25(47-5)12-10-22;1-29-17-7-5-15(6-8-17)13-28-22-19(23)10-9-18(21(22)25-26-28)16-12-24-27(14-16)20-4-2-3-11-30-20;1-21(2)8-13(9-22(3,4)30-21)33-20-17(26-32-33)7-16(25-29-20)15-6-5-14(12-10-23-24-11-12)18-19(15)28-31-27-18;1-13(2)14(3,4)20-15(19-13)11-9-16-17(10-11)12-7-5-6-8-18-12;15-11-5-4-10(13-14(11)18-19-17-13)9-7-16-20(8-9)12-3-1-2-6-21-12;7-3-1-2-4(8)6-5(3)9-11-10-6;3-2(4,5)1(6)7/h9-14,16,19,21,24,30,41H,6-8,15,17-18,20H2,1-5H3;5-10,12,14,20H,2-4,11,13H2,1H3;5-7,10-11,13,30H,8-9H2,1-4H3,(H,23,24)(H,27,28,31);9-10,12H,5-8H2,1-4H3;4-5,7-8,12H,1-3,6H2,(H,17,18,19);1-2H,(H,9,10,11);(H,6,7)
InChIKeyXIBSNPDWTJJKPW-UHFFFAOYSA-N
XLogP21.86
TPSA534.27 Ų
H-Bond Donors7
H-Bond Acceptors42
Rotatable Bonds19
Heavy Atoms170
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002576.97
LogP ≤ 521.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 7-bromo-1-[(4-methoxyphenyl)methyl]-4-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazole;4-bromo-7-[1-(oxan-2-yl)pyrazol-4-yl]-2H-benzotriazole;4,7-dibromo-2H-benzotriazole;6-[3-[(4-methoxyphenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;6-[7-(1H-pyrazol-4-yl)-2H-benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-[(4-methoxyphenyl)methyl]-4-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazole;4-bromo-7-[1-(oxan-2-yl)pyrazol-4-yl]-2H-benzotriazole;4,7-dibromo-2H-benzotriazole;6-[3-[(4-methoxyphenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;6-[7-(1H-pyrazol-4-yl)-2H-benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-bromo-1-[(4-methoxyphenyl)methyl]-4-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazole;4-bromo-7-[1-(oxan-2-yl)pyrazol-4-yl]-2H-benzotriazole;4,7-dibromo-2H-benzotriazole;6-[3-[(4-methoxyphenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;6-[7-(1H-pyrazol-4-yl)-2H-benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;2,2,2-trifluoroacetic acid (CID 162064051) is 7-bromo-1-[(4-methoxyphenyl)methyl]-4-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazole;4-bromo-7-[1-(oxan-2-yl)pyrazol-4-yl]-2H-benzotriazole;4,7-dibromo-2H-benzotriazole;6-[3-[(4-methoxyphenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;6-[7-(1H-pyrazol-4-yl)-2H-benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-bromo-1-[(4-methoxyphenyl)methyl]-4-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazole;4-bromo-7-[1-(oxan-2-yl)pyrazol-4-yl]-2H-benzotriazole;4,7-dibromo-2H-benzotriazole;6-[3-[(4-methoxyphenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;6-[7-(1H-pyrazol-4-yl)-2H-benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-bromo-1-[(4-methoxyphenyl)methyl]-4-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazole;4-bromo-7-[1-(oxan-2-yl)pyrazol-4-yl]-2H-benzotriazole;4,7-dibromo-2H-benzotriazole;6-[3-[(4-methoxyphenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;6-[7-(1H-pyrazol-4-yl)-2H-benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;2,2,2-trifluoroacetic acid is Brc1ccc(-c2cnn(C3CCCCO3)c2)c2n[nH]nc12.Brc1ccc(Br)c2n[nH]nc12.CC1(C)CC(n2nnc3cc(-c4ccc(-c5cn[nH]c5)c5n[nH]nc45)nnc32)CC(C)(C)N1.CC1(C)OB(c2cnn(C3CCCCO3)c2)OC1(C)C.COc1ccc(Cn2nnc3c(-c4cnn(C5CCCCO5)c4)ccc(-c4cc5nnn(C6CC(C)(C)NC(C)(C)C6)c5nn4)c32)cc1.COc1ccc(Cn2nnc3c(-c4cnn(C5CCCCO5)c4)ccc(Br)c32)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-bromo-1-[(4-methoxyphenyl)methyl]-4-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazole;4-bromo-7-[1-(oxan-2-yl)pyrazol-4-yl]-2H-benzotriazole;4,7-dibromo-2H-benzotriazole;6-[3-[(4-methoxyphenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;6-[7-(1H-pyrazol-4-yl)-2H-benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;2,2,2-trifluoroacetic acid?
The InChIKey is XIBSNPDWTJJKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N11O2.C22H22BrN5O2.C22H25N11.C14H23BN2O3.C14H14BrN5O.C6H3Br2N3.C2HF3O2/c1-34(2)17-24(18-35(3,4)41-34)46-33-29(38-43-46)16-28(37-40-33)27-14-13-26(23-19-36-44(21-23)30-8-6-7-15-48-30)31-32(27)45(42-39-31)20-22-9-11-25(47-5)12-10-22;1-29-17-7-5-15(6-8-17)13-28-22-19(23)10-9-18(21(22)25-26-28)16-12-24-27(14-16)20-4-2-3-11-30-20;1-21(2)8-13(9-22(3,4)30-21)33-20-17(26-32-33)7-16(25-29-20)15-6-5-14(12-10-23-24-11-12)18-19(15)28-31-27-18;1-13(2)14(3,4)20-15(19-13)11-9-16-17(10-11)12-7-5-6-8-18-12;15-11-5-4-10(13-14(11)18-19-17-13)9-7-16-20(8-9)12-3-1-2-6-21-12;7-3-1-2-4(8)6-5(3)9-11-10-6;3-2(4,5)1(6)7/h9-14,16,19,21,24,30,41H,6-8,15,17-18,20H2,1-5H3;5-10,12,14,20H,2-4,11,13H2,1H3;5-7,10-11,13,30H,8-9H2,1-4H3,(H,23,24)(H,27,28,31);9-10,12H,5-8H2,1-4H3;4-5,7-8,12H,1-3,6H2,(H,17,18,19);1-2H,(H,9,10,11);(H,6,7).
What are the key properties of 7-bromo-1-[(4-methoxyphenyl)methyl]-4-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazole;4-bromo-7-[1-(oxan-2-yl)pyrazol-4-yl]-2H-benzotriazole;4,7-dibromo-2H-benzotriazole;6-[3-[(4-methoxyphenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;6-[7-(1H-pyrazol-4-yl)-2H-benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;2,2,2-trifluoroacetic acid?
7-bromo-1-[(4-methoxyphenyl)methyl]-4-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazole;4-bromo-7-[1-(oxan-2-yl)pyrazol-4-yl]-2H-benzotriazole;4,7-dibromo-2H-benzotriazole;6-[3-[(4-methoxyphenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;6-[7-(1H-pyrazol-4-yl)-2H-benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;2,2,2-trifluoroacetic acid has a molecular weight of 2576.97 g/mol, XLogP of 21.86, 19 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[(4-methoxyphenyl)methyl]-4-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazole;4-bromo-7-[1-(oxan-2-yl)pyrazol-4-yl]-2H-benzotriazole;4,7-dibromo-2H-benzotriazole;6-[3-[(4-methoxyphenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;6-[7-(1H-pyrazol-4-yl)-2H-benzotriazol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162064051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).