(4-aminophenyl)boronic acid;tert-butyl (3R)-3-[3-(4-aminophenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(3-bromopyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;prop-2-enoyl chloride;N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzoyl chloride

C109H109BBrCl2F9N20O13 — CID 161028030

About (4-aminophenyl)boronic acid;tert-butyl (3R)-3-[3-(4-aminophenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(3-bromopyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;prop-2-enoyl chloride;N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzoyl chloride

(4-aminophenyl)boronic acid;tert-butyl (3R)-3-[3-(4-aminophenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(3-bromopyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;prop-2-enoyl chloride;N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzoyl chloride (PubChem CID 161028030) has the molecular formula C109H109BBrCl2F9N20O13 and a molecular weight of 2239.80 g/mol. Its IUPAC name is (4-aminophenyl)boronic acid;tert-butyl (3R)-3-[3-(4-aminophenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(3-bromopyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;prop-2-enoyl chloride;N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzoyl chloride.

Molecular Properties

• Compound Name: (4-aminophenyl)boronic acid;tert-butyl (3R)-3-[3-(4-aminophenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(3-bromopyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;prop-2-enoyl chloride;N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzoyl chloride
• PubChem CID: 161028030
• Molecular Formula: C109H109BBrCl2F9N20O13
• Molecular Weight: 2239.80 g/mol
• Exact Mass: 2236.70
• IUPAC Name: (4-aminophenyl)boronic acid;tert-butyl (3R)-3-[3-(4-aminophenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(3-bromopyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;prop-2-enoyl chloride;N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3)c3cnccc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2nc(-c3ccc(N)cc3)c3cnccc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2nc(-c3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3)c3cnccc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2nc(Br)c3cnccc32)C1.Nc1ccc(B(O)O)cc1.O=C(Cl)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H28F3N5O3.C27H22F3N5O2.C21H25N5O2.C15H19BrN4O2.C8H4ClF3O.C6H8BNO2.C3H3ClO/c1-28(2,3)40-27(39)36-14-12-22(17-36)37-24-11-13-33-16-23(24)25(35-37)18-7-9-21(10-8-18)34-26(38)19-5-4-6-20(15-19)29(30,31)32;1-2-24(36)34-13-11-21(16-34)35-23-10-12-31-15-22(23)25(33-35)17-6-8-20(9-7-17)32-26(37)18-4-3-5-19(14-18)27(28,29)30;1-21(2,3)28-20(27)25-11-9-16(13-25)26-18-8-10-23-12-17(18)19(24-26)14-4-6-15(22)7-5-14;1-15(2,3)22-14(21)19-7-5-10(9-19)20-12-4-6-17-8-11(12)13(16)18-20;9-7(13)5-2-1-3-6(4-5)8(10,11)12;8-6-3-1-5(2-4-6)7(9)10;1-2-3(4)5/h4-11,13,15-16,22H,12,14,17H2,1-3H3,(H,34,38);2-10,12,14-15,21H,1,11,13,16H2,(H,32,37);4-8,10,12,16H,9,11,13,22H2,1-3H3;4,6,8,10H,5,7,9H2,1-3H3;1-4H;1-4,9-10H,8H2;2H,1H2/t22-;21-;16-;10-;;;/m1111.../s1
• InChIKey: TZGBDEKGQZJSNQ-VJFVRYJWSA-N
• XLogP: 22.09
• TPSA: 416.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2239.80
LogP ≤ 5	22.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)boronic acid;tert-butyl (3R)-3-[3-(4-aminophenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(3-bromopyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;prop-2-enoyl chloride;N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzoyl chloride?

The IUPAC name of (4-aminophenyl)boronic acid;tert-butyl (3R)-3-[3-(4-aminophenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(3-bromopyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;prop-2-enoyl chloride;N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzoyl chloride (CID 161028030) is (4-aminophenyl)boronic acid;tert-butyl (3R)-3-[3-(4-aminophenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(3-bromopyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;prop-2-enoyl chloride;N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzoyl chloride.

What is the SMILES notation for (4-aminophenyl)boronic acid;tert-butyl (3R)-3-[3-(4-aminophenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(3-bromopyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;prop-2-enoyl chloride;N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzoyl chloride?

The canonical SMILES for (4-aminophenyl)boronic acid;tert-butyl (3R)-3-[3-(4-aminophenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(3-bromopyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;prop-2-enoyl chloride;N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3)c3cnccc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2nc(-c3ccc(N)cc3)c3cnccc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2nc(-c3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3)c3cnccc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2nc(Br)c3cnccc32)C1.Nc1ccc(B(O)O)cc1.O=C(Cl)c1cccc(C(F)(F)F)c1.

What is the InChIKey of (4-aminophenyl)boronic acid;tert-butyl (3R)-3-[3-(4-aminophenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(3-bromopyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;prop-2-enoyl chloride;N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzoyl chloride?

The InChIKey is TZGBDEKGQZJSNQ-VJFVRYJWSA-N. The full InChI is InChI=1S/C29H28F3N5O3.C27H22F3N5O2.C21H25N5O2.C15H19BrN4O2.C8H4ClF3O.C6H8BNO2.C3H3ClO/c1-28(2,3)40-27(39)36-14-12-22(17-36)37-24-11-13-33-16-23(24)25(35-37)18-7-9-21(10-8-18)34-26(38)19-5-4-6-20(15-19)29(30,31)32;1-2-24(36)34-13-11-21(16-34)35-23-10-12-31-15-22(23)25(33-35)17-6-8-20(9-7-17)32-26(37)18-4-3-5-19(14-18)27(28,29)30;1-21(2,3)28-20(27)25-11-9-16(13-25)26-18-8-10-23-12-17(18)19(24-26)14-4-6-15(22)7-5-14;1-15(2,3)22-14(21)19-7-5-10(9-19)20-12-4-6-17-8-11(12)13(16)18-20;9-7(13)5-2-1-3-6(4-5)8(10,11)12;8-6-3-1-5(2-4-6)7(9)10;1-2-3(4)5/h4-11,13,15-16,22H,12,14,17H2,1-3H3,(H,34,38);2-10,12,14-15,21H,1,11,13,16H2,(H,32,37);4-8,10,12,16H,9,11,13,22H2,1-3H3;4,6,8,10H,5,7,9H2,1-3H3;1-4H;1-4,9-10H,8H2;2H,1H2/t22-;21-;16-;10-;;;/m1111.../s1.

What are the key properties of (4-aminophenyl)boronic acid;tert-butyl (3R)-3-[3-(4-aminophenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(3-bromopyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;prop-2-enoyl chloride;N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzoyl chloride?

(4-aminophenyl)boronic acid;tert-butyl (3R)-3-[3-(4-aminophenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(3-bromopyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;prop-2-enoyl chloride;N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzoyl chloride has a molecular weight of 2239.80 g/mol, XLogP of 22.09, 15 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminophenyl)boronic acid;tert-butyl (3R)-3-[3-(4-aminophenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(3-bromopyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;prop-2-enoyl chloride;N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 161028030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).