tert-butyl 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl 3-(2,2-dimethylpropoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;2,6-dichloropyridine-3-carboxylic acid;bis(5-(2,2-dimethylpropoxy)-1H-pyrazole);6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methyl (E)-3-methoxyprop-2-enoate;sulfane;3,3,3-trifluoro-2,2-dimethylpropanoic acid;bis(3,3,3-trifluoro-2,2-dimethylpropan-1-ol);dihydrochloride

C126H187Cl7F9N21O29S2 — CID 157322892

About tert-butyl 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl 3-(2,2-dimethylpropoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;2,6-dichloropyridine-3-carboxylic acid;bis(5-(2,2-dimethylpropoxy)-1H-pyrazole);6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methyl (E)-3-methoxyprop-2-enoate;sulfane;3,3,3-trifluoro-2,2-dimethylpropanoic acid;bis(3,3,3-trifluoro-2,2-dimethylpropan-1-ol);dihydrochloride

tert-butyl 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl 3-(2,2-dimethylpropoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;2,6-dichloropyridine-3-carboxylic acid;bis(5-(2,2-dimethylpropoxy)-1H-pyrazole);6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methyl (E)-3-methoxyprop-2-enoate;sulfane;3,3,3-trifluoro-2,2-dimethylpropanoic acid;bis(3,3,3-trifluoro-2,2-dimethylpropan-1-ol);dihydrochloride (PubChem CID 157322892) has the molecular formula C126H187Cl7F9N21O29S2 and a molecular weight of 2943.29 g/mol. Its IUPAC name is tert-butyl 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl 3-(2,2-dimethylpropoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;2,6-dichloropyridine-3-carboxylic acid;bis(5-(2,2-dimethylpropoxy)-1H-pyrazole);6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methyl (E)-3-methoxyprop-2-enoate;sulfane;3,3,3-trifluoro-2,2-dimethylpropanoic acid;bis(3,3,3-trifluoro-2,2-dimethylpropan-1-ol);dihydrochloride.

Molecular Properties

• Compound Name: tert-butyl 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl 3-(2,2-dimethylpropoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;2,6-dichloropyridine-3-carboxylic acid;bis(5-(2,2-dimethylpropoxy)-1H-pyrazole);6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methyl (E)-3-methoxyprop-2-enoate;sulfane;3,3,3-trifluoro-2,2-dimethylpropanoic acid;bis(3,3,3-trifluoro-2,2-dimethylpropan-1-ol);dihydrochloride
• PubChem CID: 157322892
• Molecular Formula: C126H187Cl7F9N21O29S2
• Molecular Weight: 2943.29 g/mol
• Exact Mass: 2938.09
• IUPAC Name: tert-butyl 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl 3-(2,2-dimethylpropoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;2,6-dichloropyridine-3-carboxylic acid;bis(5-(2,2-dimethylpropoxy)-1H-pyrazole);6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methyl (E)-3-methoxyprop-2-enoate;sulfane;3,3,3-trifluoro-2,2-dimethylpropanoic acid;bis(3,3,3-trifluoro-2,2-dimethylpropan-1-ol);dihydrochloride
• SMILES: CC(C)(C(=O)O)C(F)(F)F.CC(C)(C)COc1ccn(-c2ccc(C(=O)OC(C)(C)C)c(Cl)n2)n1.CC(C)(C)COc1ccn(C(=O)OC(C)(C)C)n1.CC(C)(C)COc1ccn[nH]1.CC(C)(C)COc1ccn[nH]1.CC(C)(C)OC(=O)N1C=CC(=O)C1.CC(C)(C)OC(=O)c1ccc(Cl)nc1Cl.CC(C)(C)OC(=O)n1ccc(=O)[nH]1.CC(C)(CO)C(F)(F)F.CC(C)(CO)C(F)(F)F.CO/C=C/C(=O)OC.Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C)n2)nc1N1C[C@@H](C)CC1(C)C.Cl.Cl.O=C(O)c1ccc(Cl)nc1Cl.S
• InChI: InChI=1S/C26H37N7O4S.C18H24ClN3O3.C13H22N2O3.C10H11Cl2NO2.C9H13NO3.C8H12N2O3.2C8H14N2O.C6H3Cl2NO2.C5H7F3O2.2C5H9F3O.C5H8O3.2ClH.H2S/c1-17-13-26(6,7)32(14-17)23-19(24(34)30-38(35,36)20-15-31(8)28-18(20)2)9-10-21(27-23)33-12-11-22(29-33)37-16-25(3,4)5;1-17(2,3)11-24-14-9-10-22(21-14)13-8-7-12(15(19)20-13)16(23)25-18(4,5)6;1-12(2,3)9-17-10-7-8-15(14-10)11(16)18-13(4,5)6;1-10(2,3)15-9(14)6-4-5-7(11)13-8(6)12;1-9(2,3)13-8(12)10-5-4-7(11)6-10;1-8(2,3)13-7(12)10-5-4-6(11)9-10;2*1-8(2,3)6-11-7-4-5-9-10-7;7-4-2-1-3(6(10)11)5(8)9-4;1-4(2,3(9)10)5(6,7)8;2*1-4(2,3-9)5(6,7)8;1-7-4-3-5(6)8-2;;;/h9-12,15,17H,13-14,16H2,1-8H3,(H,30,34);7-10H,11H2,1-6H3;7-8H,9H2,1-6H3;4-5H,1-3H3;4-5H,6H2,1-3H3;4-5H,1-3H3,(H,9,11);2*4-5H,6H2,1-3H3,(H,9,10);1-2H,(H,10,11);1-2H3,(H,9,10);2*9H,3H2,1-2H3;3-4H,1-2H3;2*1H;1H2/b;;;;;;;;;;;;4-3+;;;/t17-;;;;;;;;;;;;;;;/m0.............../s1
• InChIKey: ADLBLZKBMNPGBJ-CHJWKAFSSA-N
• XLogP: 28.32
• TPSA: 633.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 43
• Rotatable Bonds: 24
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2943.29
LogP ≤ 5	28.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl 3-(2,2-dimethylpropoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;2,6-dichloropyridine-3-carboxylic acid;bis(5-(2,2-dimethylpropoxy)-1H-pyrazole);6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methyl (E)-3-methoxyprop-2-enoate;sulfane;3,3,3-trifluoro-2,2-dimethylpropanoic acid;bis(3,3,3-trifluoro-2,2-dimethylpropan-1-ol);dihydrochloride?

The IUPAC name of tert-butyl 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl 3-(2,2-dimethylpropoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;2,6-dichloropyridine-3-carboxylic acid;bis(5-(2,2-dimethylpropoxy)-1H-pyrazole);6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methyl (E)-3-methoxyprop-2-enoate;sulfane;3,3,3-trifluoro-2,2-dimethylpropanoic acid;bis(3,3,3-trifluoro-2,2-dimethylpropan-1-ol);dihydrochloride (CID 157322892) is tert-butyl 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl 3-(2,2-dimethylpropoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;2,6-dichloropyridine-3-carboxylic acid;bis(5-(2,2-dimethylpropoxy)-1H-pyrazole);6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methyl (E)-3-methoxyprop-2-enoate;sulfane;3,3,3-trifluoro-2,2-dimethylpropanoic acid;bis(3,3,3-trifluoro-2,2-dimethylpropan-1-ol);dihydrochloride.

What is the SMILES notation for tert-butyl 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl 3-(2,2-dimethylpropoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;2,6-dichloropyridine-3-carboxylic acid;bis(5-(2,2-dimethylpropoxy)-1H-pyrazole);6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methyl (E)-3-methoxyprop-2-enoate;sulfane;3,3,3-trifluoro-2,2-dimethylpropanoic acid;bis(3,3,3-trifluoro-2,2-dimethylpropan-1-ol);dihydrochloride?

The canonical SMILES for tert-butyl 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl 3-(2,2-dimethylpropoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;2,6-dichloropyridine-3-carboxylic acid;bis(5-(2,2-dimethylpropoxy)-1H-pyrazole);6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methyl (E)-3-methoxyprop-2-enoate;sulfane;3,3,3-trifluoro-2,2-dimethylpropanoic acid;bis(3,3,3-trifluoro-2,2-dimethylpropan-1-ol);dihydrochloride is CC(C)(C(=O)O)C(F)(F)F.CC(C)(C)COc1ccn(-c2ccc(C(=O)OC(C)(C)C)c(Cl)n2)n1.CC(C)(C)COc1ccn(C(=O)OC(C)(C)C)n1.CC(C)(C)COc1ccn[nH]1.CC(C)(C)COc1ccn[nH]1.CC(C)(C)OC(=O)N1C=CC(=O)C1.CC(C)(C)OC(=O)c1ccc(Cl)nc1Cl.CC(C)(C)OC(=O)n1ccc(=O)[nH]1.CC(C)(CO)C(F)(F)F.CC(C)(CO)C(F)(F)F.CO/C=C/C(=O)OC.Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C)n2)nc1N1C[C@@H](C)CC1(C)C.Cl.Cl.O=C(O)c1ccc(Cl)nc1Cl.S.

What is the InChIKey of tert-butyl 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl 3-(2,2-dimethylpropoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;2,6-dichloropyridine-3-carboxylic acid;bis(5-(2,2-dimethylpropoxy)-1H-pyrazole);6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methyl (E)-3-methoxyprop-2-enoate;sulfane;3,3,3-trifluoro-2,2-dimethylpropanoic acid;bis(3,3,3-trifluoro-2,2-dimethylpropan-1-ol);dihydrochloride?

The InChIKey is ADLBLZKBMNPGBJ-CHJWKAFSSA-N. The full InChI is InChI=1S/C26H37N7O4S.C18H24ClN3O3.C13H22N2O3.C10H11Cl2NO2.C9H13NO3.C8H12N2O3.2C8H14N2O.C6H3Cl2NO2.C5H7F3O2.2C5H9F3O.C5H8O3.2ClH.H2S/c1-17-13-26(6,7)32(14-17)23-19(24(34)30-38(35,36)20-15-31(8)28-18(20)2)9-10-21(27-23)33-12-11-22(29-33)37-16-25(3,4)5;1-17(2,3)11-24-14-9-10-22(21-14)13-8-7-12(15(19)20-13)16(23)25-18(4,5)6;1-12(2,3)9-17-10-7-8-15(14-10)11(16)18-13(4,5)6;1-10(2,3)15-9(14)6-4-5-7(11)13-8(6)12;1-9(2,3)13-8(12)10-5-4-7(11)6-10;1-8(2,3)13-7(12)10-5-4-6(11)9-10;2*1-8(2,3)6-11-7-4-5-9-10-7;7-4-2-1-3(6(10)11)5(8)9-4;1-4(2,3(9)10)5(6,7)8;2*1-4(2,3-9)5(6,7)8;1-7-4-3-5(6)8-2;;;/h9-12,15,17H,13-14,16H2,1-8H3,(H,30,34);7-10H,11H2,1-6H3;7-8H,9H2,1-6H3;4-5H,1-3H3;4-5H,6H2,1-3H3;4-5H,1-3H3,(H,9,11);2*4-5H,6H2,1-3H3,(H,9,10);1-2H,(H,10,11);1-2H3,(H,9,10);2*9H,3H2,1-2H3;3-4H,1-2H3;2*1H;1H2/b;;;;;;;;;;;;4-3+;;;/t17-;;;;;;;;;;;;;;;/m0.............../s1.

What are the key properties of tert-butyl 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl 3-(2,2-dimethylpropoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;2,6-dichloropyridine-3-carboxylic acid;bis(5-(2,2-dimethylpropoxy)-1H-pyrazole);6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methyl (E)-3-methoxyprop-2-enoate;sulfane;3,3,3-trifluoro-2,2-dimethylpropanoic acid;bis(3,3,3-trifluoro-2,2-dimethylpropan-1-ol);dihydrochloride?

tert-butyl 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl 3-(2,2-dimethylpropoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;2,6-dichloropyridine-3-carboxylic acid;bis(5-(2,2-dimethylpropoxy)-1H-pyrazole);6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methyl (E)-3-methoxyprop-2-enoate;sulfane;3,3,3-trifluoro-2,2-dimethylpropanoic acid;bis(3,3,3-trifluoro-2,2-dimethylpropan-1-ol);dihydrochloride has a molecular weight of 2943.29 g/mol, XLogP of 28.32, 24 rotatable bonds, 8 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl 3-(2,2-dimethylpropoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;2,6-dichloropyridine-3-carboxylic acid;bis(5-(2,2-dimethylpropoxy)-1H-pyrazole);6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methyl (E)-3-methoxyprop-2-enoate;sulfane;3,3,3-trifluoro-2,2-dimethylpropanoic acid;bis(3,3,3-trifluoro-2,2-dimethylpropan-1-ol);dihydrochloride is sourced from PubChem (CID 157322892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).