2-bromoacetyl bromide;2-bromo-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone;tert-butyl 4-(3-amino-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;2-chloro-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;3-hydroxy-3-methylazetidine-1-carbonyl bromide;methane;3-methylazetidin-3-ol;hydrochloride

C126H159Br4Cl2F4N35O12S4 — CID 160763060

About 2-bromoacetyl bromide;2-bromo-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone;tert-butyl 4-(3-amino-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;2-chloro-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;3-hydroxy-3-methylazetidine-1-carbonyl bromide;methane;3-methylazetidin-3-ol;hydrochloride

2-bromoacetyl bromide;2-bromo-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone;tert-butyl 4-(3-amino-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;2-chloro-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;3-hydroxy-3-methylazetidine-1-carbonyl bromide;methane;3-methylazetidin-3-ol;hydrochloride (PubChem CID 160763060) has the molecular formula C126H159Br4Cl2F4N35O12S4 and a molecular weight of 2950.67 g/mol. Its IUPAC name is 2-bromoacetyl bromide;2-bromo-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone;tert-butyl 4-(3-amino-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;2-chloro-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;3-hydroxy-3-methylazetidine-1-carbonyl bromide;methane;3-methylazetidin-3-ol;hydrochloride.

Molecular Properties

• Compound Name: 2-bromoacetyl bromide;2-bromo-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone;tert-butyl 4-(3-amino-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;2-chloro-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;3-hydroxy-3-methylazetidine-1-carbonyl bromide;methane;3-methylazetidin-3-ol;hydrochloride
• PubChem CID: 160763060
• Molecular Formula: C126H159Br4Cl2F4N35O12S4
• Molecular Weight: 2950.67 g/mol
• Exact Mass: 2943.78
• IUPAC Name: 2-bromoacetyl bromide;2-bromo-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone;tert-butyl 4-(3-amino-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;2-chloro-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;3-hydroxy-3-methylazetidine-1-carbonyl bromide;methane;3-methylazetidin-3-ol;hydrochloride
• SMILES: C.C.C.C.CC1(O)CN(C(=O)Br)C1.CC1(O)CN(C(=O)CBr)C1.CC1(O)CNC1.CCc1nn2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2c1N.CCc1nn2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nn2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2c1Nc1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nn2ccc(N3CCNCC3)nc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.Cl.N#Cc1sc(Cl)nc1-c1ccc(F)cc1.O=C(Br)CBr
• InChI: InChI=1S/C28H31FN8O2S.C27H29FN8O2S.C23H23FN8S.C17H26N6O2.C10H4ClFN2S.C6H10BrNO2.C5H8BrNO2.C4H9NO.C2H2Br2O.4CH4.ClH/c1-6-20-24(34(5)26-32-23(21(17-30)40-26)18-7-9-19(29)10-8-18)25-31-22(11-12-37(25)33-20)35-13-15-36(16-14-35)27(38)39-28(2,3)4;1-5-19-23(32-25-31-22(20(16-29)39-25)17-6-8-18(28)9-7-17)24-30-21(10-11-36(24)33-19)34-12-14-35(15-13-34)26(37)38-27(2,3)4;1-3-17-21(22-27-19(8-11-32(22)29-17)31-12-9-26-10-13-31)30(2)23-28-20(18(14-25)33-23)15-4-6-16(24)7-5-15;1-5-12-14(18)15-19-13(6-7-23(15)20-12)21-8-10-22(11-9-21)16(24)25-17(2,3)4;11-10-14-9(8(5-13)15-10)6-1-3-7(12)4-2-6;1-6(10)3-8(4-6)5(9)2-7;1-5(9)2-7(3-5)4(6)8;1-4(6)2-5-3-4;3-1-2(4)5;;;;;/h7-12H,6,13-16H2,1-5H3;6-11H,5,12-15H2,1-4H3,(H,31,32);4-8,11,26H,3,9-10,12-13H2,1-2H3;6-7H,5,8-11,18H2,1-4H3;1-4H;10H,2-4H2,1H3;9H,2-3H2,1H3;5-6H,2-3H2,1H3;1H2;4*1H4;1H
• InChIKey: VJTBGAYSBHJRHF-UHFFFAOYSA-N
• XLogP: 23.64
• TPSA: 556.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 46
• Rotatable Bonds: 20
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2950.67
LogP ≤ 5	23.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromoacetyl bromide;2-bromo-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone;tert-butyl 4-(3-amino-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;2-chloro-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;3-hydroxy-3-methylazetidine-1-carbonyl bromide;methane;3-methylazetidin-3-ol;hydrochloride?

The IUPAC name of 2-bromoacetyl bromide;2-bromo-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone;tert-butyl 4-(3-amino-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;2-chloro-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;3-hydroxy-3-methylazetidine-1-carbonyl bromide;methane;3-methylazetidin-3-ol;hydrochloride (CID 160763060) is 2-bromoacetyl bromide;2-bromo-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone;tert-butyl 4-(3-amino-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;2-chloro-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;3-hydroxy-3-methylazetidine-1-carbonyl bromide;methane;3-methylazetidin-3-ol;hydrochloride.

What is the SMILES notation for 2-bromoacetyl bromide;2-bromo-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone;tert-butyl 4-(3-amino-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;2-chloro-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;3-hydroxy-3-methylazetidine-1-carbonyl bromide;methane;3-methylazetidin-3-ol;hydrochloride?

The canonical SMILES for 2-bromoacetyl bromide;2-bromo-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone;tert-butyl 4-(3-amino-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;2-chloro-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;3-hydroxy-3-methylazetidine-1-carbonyl bromide;methane;3-methylazetidin-3-ol;hydrochloride is C.C.C.C.CC1(O)CN(C(=O)Br)C1.CC1(O)CN(C(=O)CBr)C1.CC1(O)CNC1.CCc1nn2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2c1N.CCc1nn2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nn2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2c1Nc1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nn2ccc(N3CCNCC3)nc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.Cl.N#Cc1sc(Cl)nc1-c1ccc(F)cc1.O=C(Br)CBr.

What is the InChIKey of 2-bromoacetyl bromide;2-bromo-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone;tert-butyl 4-(3-amino-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;2-chloro-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;3-hydroxy-3-methylazetidine-1-carbonyl bromide;methane;3-methylazetidin-3-ol;hydrochloride?

The InChIKey is VJTBGAYSBHJRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O2S.C27H29FN8O2S.C23H23FN8S.C17H26N6O2.C10H4ClFN2S.C6H10BrNO2.C5H8BrNO2.C4H9NO.C2H2Br2O.4CH4.ClH/c1-6-20-24(34(5)26-32-23(21(17-30)40-26)18-7-9-19(29)10-8-18)25-31-22(11-12-37(25)33-20)35-13-15-36(16-14-35)27(38)39-28(2,3)4;1-5-19-23(32-25-31-22(20(16-29)39-25)17-6-8-18(28)9-7-17)24-30-21(10-11-36(24)33-19)34-12-14-35(15-13-34)26(37)38-27(2,3)4;1-3-17-21(22-27-19(8-11-32(22)29-17)31-12-9-26-10-13-31)30(2)23-28-20(18(14-25)33-23)15-4-6-16(24)7-5-15;1-5-12-14(18)15-19-13(6-7-23(15)20-12)21-8-10-22(11-9-21)16(24)25-17(2,3)4;11-10-14-9(8(5-13)15-10)6-1-3-7(12)4-2-6;1-6(10)3-8(4-6)5(9)2-7;1-5(9)2-7(3-5)4(6)8;1-4(6)2-5-3-4;3-1-2(4)5;;;;;/h7-12H,6,13-16H2,1-5H3;6-11H,5,12-15H2,1-4H3,(H,31,32);4-8,11,26H,3,9-10,12-13H2,1-2H3;6-7H,5,8-11,18H2,1-4H3;1-4H;10H,2-4H2,1H3;9H,2-3H2,1H3;5-6H,2-3H2,1H3;1H2;4*1H4;1H.

What are the key properties of 2-bromoacetyl bromide;2-bromo-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone;tert-butyl 4-(3-amino-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;2-chloro-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;3-hydroxy-3-methylazetidine-1-carbonyl bromide;methane;3-methylazetidin-3-ol;hydrochloride?

2-bromoacetyl bromide;2-bromo-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone;tert-butyl 4-(3-amino-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;2-chloro-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;3-hydroxy-3-methylazetidine-1-carbonyl bromide;methane;3-methylazetidin-3-ol;hydrochloride has a molecular weight of 2950.67 g/mol, XLogP of 23.64, 20 rotatable bonds, 7 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromoacetyl bromide;2-bromo-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone;tert-butyl 4-(3-amino-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;2-chloro-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;3-hydroxy-3-methylazetidine-1-carbonyl bromide;methane;3-methylazetidin-3-ol;hydrochloride is sourced from PubChem (CID 160763060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).