tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(7-chloro-1H-indazol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(7-chloro-1H-indazol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;2-chloro-5-(trifluoromethyl)pyrimidine;hydrochloride

C90H96BBrCl5F6N19O4 — CID 159217180

About tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(7-chloro-1H-indazol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(7-chloro-1H-indazol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;2-chloro-5-(trifluoromethyl)pyrimidine;hydrochloride

tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(7-chloro-1H-indazol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(7-chloro-1H-indazol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;2-chloro-5-(trifluoromethyl)pyrimidine;hydrochloride (PubChem CID 159217180) has the molecular formula C90H96BBrCl5F6N19O4 and a molecular weight of 1889.86 g/mol. Its IUPAC name is tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(7-chloro-1H-indazol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(7-chloro-1H-indazol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;2-chloro-5-(trifluoromethyl)pyrimidine;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(7-chloro-1H-indazol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(7-chloro-1H-indazol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;2-chloro-5-(trifluoromethyl)pyrimidine;hydrochloride
• PubChem CID: 159217180
• Molecular Formula: C90H96BBrCl5F6N19O4
• Molecular Weight: 1889.86 g/mol
• Exact Mass: 1885.55
• IUPAC Name: tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(7-chloro-1H-indazol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(7-chloro-1H-indazol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;2-chloro-5-(trifluoromethyl)pyrimidine;hydrochloride
• SMILES: CC1(C)OB(c2ccc(Cl)c3[nH]ncc23)OC1(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(Cl)c3[nH]ncc13)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(Cl)c3[nH]ncc13)CNCC2.CCc1cccc(CC)c1-n1nc2c(c1Br)CN(C(=O)OC(C)(C)C)CC2.Cl.FC(F)(F)c1cnc(Cl)nc1
• InChI: InChI=1S/C28H25ClF3N7.C23H24ClN5.C21H28BrN3O2.C13H16BClN2O2.C5H2ClF3N2.ClH/c1-3-16-6-5-7-17(4-2)25(16)39-26(19-8-9-22(29)24-20(19)14-35-36-24)21-15-38(11-10-23(21)37-39)27-33-12-18(13-34-27)28(30,31)32;1-3-14-6-5-7-15(4-2)22(14)29-23(18-12-25-11-10-20(18)28-29)16-8-9-19(24)21-17(16)13-26-27-21;1-6-14-9-8-10-15(7-2)18(14)25-19(22)16-13-24(12-11-17(16)23-25)20(26)27-21(3,4)5;1-12(2)13(3,4)19-14(18-12)9-5-6-10(15)11-8(9)7-16-17-11;6-4-10-1-3(2-11-4)5(7,8)9;/h5-9,12-14H,3-4,10-11,15H2,1-2H3,(H,35,36);5-9,13,25H,3-4,10-12H2,1-2H3,(H,26,27);8-10H,6-7,11-13H2,1-5H3;5-7H,1-4H3,(H,16,17);1-2H;1H
• InChIKey: NAMWOJIWYDVTJI-UHFFFAOYSA-N
• XLogP: 21.54
• TPSA: 254.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1889.86
LogP ≤ 5	21.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(7-chloro-1H-indazol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(7-chloro-1H-indazol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;2-chloro-5-(trifluoromethyl)pyrimidine;hydrochloride?

The IUPAC name of tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(7-chloro-1H-indazol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(7-chloro-1H-indazol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;2-chloro-5-(trifluoromethyl)pyrimidine;hydrochloride (CID 159217180) is tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(7-chloro-1H-indazol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(7-chloro-1H-indazol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;2-chloro-5-(trifluoromethyl)pyrimidine;hydrochloride.

What is the SMILES notation for tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(7-chloro-1H-indazol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(7-chloro-1H-indazol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;2-chloro-5-(trifluoromethyl)pyrimidine;hydrochloride?

The canonical SMILES for tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(7-chloro-1H-indazol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(7-chloro-1H-indazol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;2-chloro-5-(trifluoromethyl)pyrimidine;hydrochloride is CC1(C)OB(c2ccc(Cl)c3[nH]ncc23)OC1(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(Cl)c3[nH]ncc13)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(Cl)c3[nH]ncc13)CNCC2.CCc1cccc(CC)c1-n1nc2c(c1Br)CN(C(=O)OC(C)(C)C)CC2.Cl.FC(F)(F)c1cnc(Cl)nc1.

What is the InChIKey of tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(7-chloro-1H-indazol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(7-chloro-1H-indazol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;2-chloro-5-(trifluoromethyl)pyrimidine;hydrochloride?

The InChIKey is NAMWOJIWYDVTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N7.C23H24ClN5.C21H28BrN3O2.C13H16BClN2O2.C5H2ClF3N2.ClH/c1-3-16-6-5-7-17(4-2)25(16)39-26(19-8-9-22(29)24-20(19)14-35-36-24)21-15-38(11-10-23(21)37-39)27-33-12-18(13-34-27)28(30,31)32;1-3-14-6-5-7-15(4-2)22(14)29-23(18-12-25-11-10-20(18)28-29)16-8-9-19(24)21-17(16)13-26-27-21;1-6-14-9-8-10-15(7-2)18(14)25-19(22)16-13-24(12-11-17(16)23-25)20(26)27-21(3,4)5;1-12(2)13(3,4)19-14(18-12)9-5-6-10(15)11-8(9)7-16-17-11;6-4-10-1-3(2-11-4)5(7,8)9;/h5-9,12-14H,3-4,10-11,15H2,1-2H3,(H,35,36);5-9,13,25H,3-4,10-12H2,1-2H3,(H,26,27);8-10H,6-7,11-13H2,1-5H3;5-7H,1-4H3,(H,16,17);1-2H;1H.

What are the key properties of tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(7-chloro-1H-indazol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(7-chloro-1H-indazol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;2-chloro-5-(trifluoromethyl)pyrimidine;hydrochloride?

tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(7-chloro-1H-indazol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(7-chloro-1H-indazol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;2-chloro-5-(trifluoromethyl)pyrimidine;hydrochloride has a molecular weight of 1889.86 g/mol, XLogP of 21.54, 13 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(7-chloro-1H-indazol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(7-chloro-1H-indazol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;2-chloro-5-(trifluoromethyl)pyrimidine;hydrochloride is sourced from PubChem (CID 159217180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).