4-[2-[1-(bromomethyl)cyclopropyl]sulfonylpropan-2-yl]-2,2-dimethyl-1,3-dioxolane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate

C102H141BrCl3N15O26S4 — CID 158260850

About 4-[2-[1-(bromomethyl)cyclopropyl]sulfonylpropan-2-yl]-2,2-dimethyl-1,3-dioxolane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate

4-[2-[1-(bromomethyl)cyclopropyl]sulfonylpropan-2-yl]-2,2-dimethyl-1,3-dioxolane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate (PubChem CID 158260850) has the molecular formula C102H141BrCl3N15O26S4 and a molecular weight of 2307.86 g/mol. Its IUPAC name is 4-[2-[1-(bromomethyl)cyclopropyl]sulfonylpropan-2-yl]-2,2-dimethyl-1,3-dioxolane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 4-[2-[1-(bromomethyl)cyclopropyl]sulfonylpropan-2-yl]-2,2-dimethyl-1,3-dioxolane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate
• PubChem CID: 158260850
• Molecular Formula: C102H141BrCl3N15O26S4
• Molecular Weight: 2307.86 g/mol
• Exact Mass: 2303.73
• IUPAC Name: 4-[2-[1-(bromomethyl)cyclopropyl]sulfonylpropan-2-yl]-2,2-dimethyl-1,3-dioxolane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate
• SMILES: CC1(C)OCC(C(C)(C)S(=O)(=O)C2(CBr)CC2)O1.CCOC(=O)c1nn(C)c2c1CCN(CC1(S(=O)(=O)C(C)(C)C3COC(C)(C)O3)CC1)C2=O.CCOC(=O)c1nn(C)c2c1CCNC2=O.Cn1nc(C(=O)NCc2ccc(Cl)cc2)c2c1C(=O)N(CC1(S(=O)(=O)C(C)(C)C(O)CO)CC1)CC2.Cn1nc(C(=O)NCc2ccc(Cl)cc2)c2c1C(=O)N(CC1(S(=O)(=O)C(C)(C)C3COC(C)(C)O3)CC1)CC2.NCc1ccc(Cl)cc1
• InChI: InChI=1S/C27H35ClN4O6S.C24H31ClN4O6S.C22H33N3O7S.C12H21BrO4S.C10H13N3O3.C7H8ClN/c1-25(2,20-15-37-26(3,4)38-20)39(35,36)27(11-12-27)16-32-13-10-19-21(30-31(5)22(19)24(32)34)23(33)29-14-17-6-8-18(28)9-7-17;1-23(2,18(31)13-30)36(34,35)24(9-10-24)14-29-11-8-17-19(27-28(3)20(17)22(29)33)21(32)26-12-15-4-6-16(25)7-5-15;1-7-30-19(27)16-14-8-11-25(18(26)17(14)24(6)23-16)13-22(9-10-22)33(28,29)20(2,3)15-12-31-21(4,5)32-15;1-10(2,9-7-16-11(3,4)17-9)18(14,15)12(8-13)5-6-12;1-3-16-10(15)7-6-4-5-11-9(14)8(6)13(2)12-7;8-7-3-1-6(5-9)2-4-7/h6-9,20H,10-16H2,1-5H3,(H,29,33);4-7,18,30-31H,8-14H2,1-3H3,(H,26,32);15H,7-13H2,1-6H3;9H,5-8H2,1-4H3;3-5H2,1-2H3,(H,11,14);1-4H,5,9H2
• InChIKey: GHVWNMMVKMQPPH-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 530.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 31
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2307.86
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(bromomethyl)cyclopropyl]sulfonylpropan-2-yl]-2,2-dimethyl-1,3-dioxolane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate?

The IUPAC name of 4-[2-[1-(bromomethyl)cyclopropyl]sulfonylpropan-2-yl]-2,2-dimethyl-1,3-dioxolane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate (CID 158260850) is 4-[2-[1-(bromomethyl)cyclopropyl]sulfonylpropan-2-yl]-2,2-dimethyl-1,3-dioxolane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate.

What is the SMILES notation for 4-[2-[1-(bromomethyl)cyclopropyl]sulfonylpropan-2-yl]-2,2-dimethyl-1,3-dioxolane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate?

The canonical SMILES for 4-[2-[1-(bromomethyl)cyclopropyl]sulfonylpropan-2-yl]-2,2-dimethyl-1,3-dioxolane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate is CC1(C)OCC(C(C)(C)S(=O)(=O)C2(CBr)CC2)O1.CCOC(=O)c1nn(C)c2c1CCN(CC1(S(=O)(=O)C(C)(C)C3COC(C)(C)O3)CC1)C2=O.CCOC(=O)c1nn(C)c2c1CCNC2=O.Cn1nc(C(=O)NCc2ccc(Cl)cc2)c2c1C(=O)N(CC1(S(=O)(=O)C(C)(C)C(O)CO)CC1)CC2.Cn1nc(C(=O)NCc2ccc(Cl)cc2)c2c1C(=O)N(CC1(S(=O)(=O)C(C)(C)C3COC(C)(C)O3)CC1)CC2.NCc1ccc(Cl)cc1.

What is the InChIKey of 4-[2-[1-(bromomethyl)cyclopropyl]sulfonylpropan-2-yl]-2,2-dimethyl-1,3-dioxolane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate?

The InChIKey is GHVWNMMVKMQPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O6S.C24H31ClN4O6S.C22H33N3O7S.C12H21BrO4S.C10H13N3O3.C7H8ClN/c1-25(2,20-15-37-26(3,4)38-20)39(35,36)27(11-12-27)16-32-13-10-19-21(30-31(5)22(19)24(32)34)23(33)29-14-17-6-8-18(28)9-7-17;1-23(2,18(31)13-30)36(34,35)24(9-10-24)14-29-11-8-17-19(27-28(3)20(17)22(29)33)21(32)26-12-15-4-6-16(25)7-5-15;1-7-30-19(27)16-14-8-11-25(18(26)17(14)24(6)23-16)13-22(9-10-22)33(28,29)20(2,3)15-12-31-21(4,5)32-15;1-10(2,9-7-16-11(3,4)17-9)18(14,15)12(8-13)5-6-12;1-3-16-10(15)7-6-4-5-11-9(14)8(6)13(2)12-7;8-7-3-1-6(5-9)2-4-7/h6-9,20H,10-16H2,1-5H3,(H,29,33);4-7,18,30-31H,8-14H2,1-3H3,(H,26,32);15H,7-13H2,1-6H3;9H,5-8H2,1-4H3;3-5H2,1-2H3,(H,11,14);1-4H,5,9H2.

What are the key properties of 4-[2-[1-(bromomethyl)cyclopropyl]sulfonylpropan-2-yl]-2,2-dimethyl-1,3-dioxolane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate?

4-[2-[1-(bromomethyl)cyclopropyl]sulfonylpropan-2-yl]-2,2-dimethyl-1,3-dioxolane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate has a molecular weight of 2307.86 g/mol, XLogP of 9.37, 31 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-(bromomethyl)cyclopropyl]sulfonylpropan-2-yl]-2,2-dimethyl-1,3-dioxolane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate is sourced from PubChem (CID 158260850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).