acetonitrile;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;2-fluoro-5-(trifluoromethyl)pyridine;hydrochloride

C97H104BBrCl4F7N15O4 — CID 157376071

About acetonitrile;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;2-fluoro-5-(trifluoromethyl)pyridine;hydrochloride

acetonitrile;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;2-fluoro-5-(trifluoromethyl)pyridine;hydrochloride (PubChem CID 157376071) has the molecular formula C97H104BBrCl4F7N15O4 and a molecular weight of 1909.51 g/mol. Its IUPAC name is acetonitrile;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;2-fluoro-5-(trifluoromethyl)pyridine;hydrochloride.

Molecular Properties

• Compound Name: acetonitrile;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;2-fluoro-5-(trifluoromethyl)pyridine;hydrochloride
• PubChem CID: 157376071
• Molecular Formula: C97H104BBrCl4F7N15O4
• Molecular Weight: 1909.51 g/mol
• Exact Mass: 1905.63
• IUPAC Name: acetonitrile;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;2-fluoro-5-(trifluoromethyl)pyridine;hydrochloride
• SMILES: CC#N.CC1(C)OB(c2ccc(Cl)c3[nH]ccc23)OC1(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(Cl)c3[nH]ccc13)CN(c1ccc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(Cl)c3[nH]ccc13)CNCC2.CCc1cccc(CC)c1-n1nc2c(c1Br)CN(C(=O)OC(C)(C)C)CC2.Cl.Fc1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C30H27ClF3N5.C24H25ClN4.C21H28BrN3O2.C14H17BClNO2.C6H3F4N.C2H3N.ClH/c1-3-18-6-5-7-19(4-2)28(18)39-29(22-9-10-24(31)27-21(22)12-14-35-27)23-17-38(15-13-25(23)37-39)26-11-8-20(16-36-26)30(32,33)34;1-3-15-6-5-7-16(4-2)23(15)29-24(19-14-26-12-11-21(19)28-29)18-8-9-20(25)22-17(18)10-13-27-22;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;1-13(2)14(3,4)19-15(18-13)10-5-6-11(16)12-9(10)7-8-17-12;7-5-2-1-4(3-11-5)6(8,9)10;1-2-3;/h5-12,14,16,35H,3-4,13,15,17H2,1-2H3;5-10,13,26-27H,3-4,11-12,14H2,1-2H3;8-10H,6-7,11-13H2,1-5H3;5-8,17H,1-4H3;1-3H;1H3;1H
• InChIKey: HHYZJCIFGDEWHR-UHFFFAOYSA-N
• XLogP: 24.58
• TPSA: 213.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1909.51
LogP ≤ 5	24.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of acetonitrile;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;2-fluoro-5-(trifluoromethyl)pyridine;hydrochloride (CID 157376071) is acetonitrile;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;2-fluoro-5-(trifluoromethyl)pyridine;hydrochloride.

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

The canonical SMILES for acetonitrile;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;2-fluoro-5-(trifluoromethyl)pyridine;hydrochloride is CC#N.CC1(C)OB(c2ccc(Cl)c3[nH]ccc23)OC1(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(Cl)c3[nH]ccc13)CN(c1ccc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(Cl)c3[nH]ccc13)CNCC2.CCc1cccc(CC)c1-n1nc2c(c1Br)CN(C(=O)OC(C)(C)C)CC2.Cl.Fc1ccc(C(F)(F)F)cn1.

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

The InChIKey is HHYZJCIFGDEWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF3N5.C24H25ClN4.C21H28BrN3O2.C14H17BClNO2.C6H3F4N.C2H3N.ClH/c1-3-18-6-5-7-19(4-2)28(18)39-29(22-9-10-24(31)27-21(22)12-14-35-27)23-17-38(15-13-25(23)37-39)26-11-8-20(16-36-26)30(32,33)34;1-3-15-6-5-7-16(4-2)23(15)29-24(19-14-26-12-11-21(19)28-29)18-8-9-20(25)22-17(18)10-13-27-22;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;1-13(2)14(3,4)19-15(18-13)10-5-6-11(16)12-9(10)7-8-17-12;7-5-2-1-4(3-11-5)6(8,9)10;1-2-3;/h5-12,14,16,35H,3-4,13,15,17H2,1-2H3;5-10,13,26-27H,3-4,11-12,14H2,1-2H3;8-10H,6-7,11-13H2,1-5H3;5-8,17H,1-4H3;1-3H;1H3;1H.

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

acetonitrile;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;2-fluoro-5-(trifluoromethyl)pyridine;hydrochloride has a molecular weight of 1909.51 g/mol, XLogP of 24.58, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;2-fluoro-5-(trifluoromethyl)pyridine;hydrochloride is sourced from PubChem (CID 157376071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).