3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-chloro-2-fluoro-5-(trifluoromethyl)pyridine;5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-3-(1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid

C79H74BBr2Cl5F4N14O4 — CID 161431986

IUPAC3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-chloro-2-fluoro-5-(trifluoromethyl)pyridine;5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-3-(1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid
SMILESCc1cccc(C)c1-n1nc2c(c1-c1cccc3[nH]ccc13)CN(c1ncc(Cl)cc1Cl)CC2.Cc1cccc(C)c1-n1nc2c(c1Br)CN(C(=O)OC(C)(C)C)CC2.Cc1cccc(C)c1-n1nc2c(c1Br)CN(c1ncc(Cl)cc1Cl)CC2.Fc1ncc(C(F)(F)F)cc1Cl.OB(O)c1cccc2[nH]ccc12
InChIInChI=1S/C27H23Cl2N5.C19H17BrCl2N4.C19H24BrN3O2.C8H8BNO2.C6H2ClF4N/c1-16-5-3-6-17(2)25(16)34-26(20-7-4-8-23-19(20)9-11-30-23)21-15-33(12-10-24(21)32-34)27-22(29)13-18(28)14-31-27;1-11-4-3-5-12(2)17(11)26-18(20)14-10-25(7-6-16(14)24-26)19-15(22)8-13(21)9-23-19;1-12-7-6-8-13(2)16(12)23-17(20)14-11-22(10-9-15(14)21-23)18(24)25-19(3,4)5;11-9(12)7-2-1-3-8-6(7)4-5-10-8;7-4-1-3(6(9,10)11)2-12-5(4)8/h3-9,11,13-14,30H,10,12,15H2,1-2H3;3-5,8-9H,6-7,10H2,1-2H3;6-8H,9-11H2,1-5H3;1-5,10-12H;1-2H
InChIKeyVYDIEQFQAGNSJV-UHFFFAOYSA-N
MW1707.43 g/mol
LogP19.70
Rot. Bonds7

About 3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-chloro-2-fluoro-5-(trifluoromethyl)pyridine;5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-3-(1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid

3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-chloro-2-fluoro-5-(trifluoromethyl)pyridine;5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-3-(1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid (PubChem CID 161431986) has the molecular formula C79H74BBr2Cl5F4N14O4 and a molecular weight of 1707.43 g/mol. Its IUPAC name is 3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-chloro-2-fluoro-5-(trifluoromethyl)pyridine;5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-3-(1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid.

Molecular Properties

Compound Name3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-chloro-2-fluoro-5-(trifluoromethyl)pyridine;5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-3-(1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid
PubChem CID161431986
Molecular FormulaC79H74BBr2Cl5F4N14O4
Molecular Weight1707.43 g/mol
Exact Mass1702.29
IUPAC Name3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-chloro-2-fluoro-5-(trifluoromethyl)pyridine;5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-3-(1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid
SMILESCc1cccc(C)c1-n1nc2c(c1-c1cccc3[nH]ccc13)CN(c1ncc(Cl)cc1Cl)CC2.Cc1cccc(C)c1-n1nc2c(c1Br)CN(C(=O)OC(C)(C)C)CC2.Cc1cccc(C)c1-n1nc2c(c1Br)CN(c1ncc(Cl)cc1Cl)CC2.Fc1ncc(C(F)(F)F)cc1Cl.OB(O)c1cccc2[nH]ccc12
InChIInChI=1S/C27H23Cl2N5.C19H17BrCl2N4.C19H24BrN3O2.C8H8BNO2.C6H2ClF4N/c1-16-5-3-6-17(2)25(16)34-26(20-7-4-8-23-19(20)9-11-30-23)21-15-33(12-10-24(21)32-34)27-22(29)13-18(28)14-31-27;1-11-4-3-5-12(2)17(11)26-18(20)14-10-25(7-6-16(14)24-26)19-15(22)8-13(21)9-23-19;1-12-7-6-8-13(2)16(12)23-17(20)14-11-22(10-9-15(14)21-23)18(24)25-19(3,4)5;11-9(12)7-2-1-3-8-6(7)4-5-10-8;7-4-1-3(6(9,10)11)2-12-5(4)8/h3-9,11,13-14,30H,10,12,15H2,1-2H3;3-5,8-9H,6-7,10H2,1-2H3;6-8H,9-11H2,1-5H3;1-5,10-12H;1-2H
InChIKeyVYDIEQFQAGNSJV-UHFFFAOYSA-N
XLogP19.70
TPSA200.19 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms109
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001707.43
LogP ≤ 519.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-chloro-2-fluoro-5-(trifluoromethyl)pyridine;5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-3-(1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-chloro-2-fluoro-5-(trifluoromethyl)pyridine;5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-3-(1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid?
The IUPAC name of 3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-chloro-2-fluoro-5-(trifluoromethyl)pyridine;5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-3-(1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid (CID 161431986) is 3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-chloro-2-fluoro-5-(trifluoromethyl)pyridine;5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-3-(1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid.
What is the SMILES notation for 3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-chloro-2-fluoro-5-(trifluoromethyl)pyridine;5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-3-(1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid?
The canonical SMILES for 3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-chloro-2-fluoro-5-(trifluoromethyl)pyridine;5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-3-(1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid is Cc1cccc(C)c1-n1nc2c(c1-c1cccc3[nH]ccc13)CN(c1ncc(Cl)cc1Cl)CC2.Cc1cccc(C)c1-n1nc2c(c1Br)CN(C(=O)OC(C)(C)C)CC2.Cc1cccc(C)c1-n1nc2c(c1Br)CN(c1ncc(Cl)cc1Cl)CC2.Fc1ncc(C(F)(F)F)cc1Cl.OB(O)c1cccc2[nH]ccc12.
What is the InChIKey of 3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-chloro-2-fluoro-5-(trifluoromethyl)pyridine;5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-3-(1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid?
The InChIKey is VYDIEQFQAGNSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N5.C19H17BrCl2N4.C19H24BrN3O2.C8H8BNO2.C6H2ClF4N/c1-16-5-3-6-17(2)25(16)34-26(20-7-4-8-23-19(20)9-11-30-23)21-15-33(12-10-24(21)32-34)27-22(29)13-18(28)14-31-27;1-11-4-3-5-12(2)17(11)26-18(20)14-10-25(7-6-16(14)24-26)19-15(22)8-13(21)9-23-19;1-12-7-6-8-13(2)16(12)23-17(20)14-11-22(10-9-15(14)21-23)18(24)25-19(3,4)5;11-9(12)7-2-1-3-8-6(7)4-5-10-8;7-4-1-3(6(9,10)11)2-12-5(4)8/h3-9,11,13-14,30H,10,12,15H2,1-2H3;3-5,8-9H,6-7,10H2,1-2H3;6-8H,9-11H2,1-5H3;1-5,10-12H;1-2H.
What are the key properties of 3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-chloro-2-fluoro-5-(trifluoromethyl)pyridine;5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-3-(1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid?
3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-chloro-2-fluoro-5-(trifluoromethyl)pyridine;5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-3-(1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid has a molecular weight of 1707.43 g/mol, XLogP of 19.70, 7 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-chloro-2-fluoro-5-(trifluoromethyl)pyridine;5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-3-(1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid is sourced from PubChem (CID 161431986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).