1-(bromomethyl)-1-cyclopropylsulfonylcyclopropane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-(2-hydroxy-2-methylpropyl)-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate

C72H98BrCl2N11O17S3 — CID 158755021

About 1-(bromomethyl)-1-cyclopropylsulfonylcyclopropane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-(2-hydroxy-2-methylpropyl)-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate

1-(bromomethyl)-1-cyclopropylsulfonylcyclopropane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-(2-hydroxy-2-methylpropyl)-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate (PubChem CID 158755021) has the molecular formula C72H98BrCl2N11O17S3 and a molecular weight of 1636.65 g/mol. Its IUPAC name is 1-(bromomethyl)-1-cyclopropylsulfonylcyclopropane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-(2-hydroxy-2-methylpropyl)-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 1-(bromomethyl)-1-cyclopropylsulfonylcyclopropane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-(2-hydroxy-2-methylpropyl)-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate
• PubChem CID: 158755021
• Molecular Formula: C72H98BrCl2N11O17S3
• Molecular Weight: 1636.65 g/mol
• Exact Mass: 1633.49
• IUPAC Name: 1-(bromomethyl)-1-cyclopropylsulfonylcyclopropane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-(2-hydroxy-2-methylpropyl)-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate
• SMILES: CC(C)(O)Cn1nc(C(=O)NCc2ccc(Cl)cc2)c2c1C(=O)N(CC1(S(=O)(=O)C3CC3)CC1)CC2.CCOC(=O)c1nn(CC(C)(C)O)c2c1CCN(CC1(S(=O)(=O)C3CC3)CC1)C2=O.CCOC(=O)c1nn(CC(C)(C)O)c2c1CCNC2=O.NCc1ccc(Cl)cc1.O=S(=O)(C1CC1)C1(CBr)CC1
• InChI: InChI=1S/C25H31ClN4O5S.C20H29N3O6S.C13H19N3O4.C7H11BrO2S.C7H8ClN/c1-24(2,33)14-30-21-19(20(28-30)22(31)27-13-16-3-5-17(26)6-4-16)9-12-29(23(21)32)15-25(10-11-25)36(34,35)18-7-8-18;1-4-29-18(25)15-14-7-10-22(12-20(8-9-20)30(27,28)13-5-6-13)17(24)16(14)23(21-15)11-19(2,3)26;1-4-20-12(18)9-8-5-6-14-11(17)10(8)16(15-9)7-13(2,3)19;8-5-7(3-4-7)11(9,10)6-1-2-6;8-7-3-1-6(5-9)2-4-7/h3-6,18,33H,7-15H2,1-2H3,(H,27,31);13,26H,4-12H2,1-3H3;19H,4-7H2,1-3H3,(H,14,17);6H,1-5H2;1-4H,5,9H2
• InChIKey: INYNKQOJNNHFMC-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 394.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1636.65
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-cyclopropylsulfonylcyclopropane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-(2-hydroxy-2-methylpropyl)-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate?

The IUPAC name of 1-(bromomethyl)-1-cyclopropylsulfonylcyclopropane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-(2-hydroxy-2-methylpropyl)-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate (CID 158755021) is 1-(bromomethyl)-1-cyclopropylsulfonylcyclopropane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-(2-hydroxy-2-methylpropyl)-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate.

What is the SMILES notation for 1-(bromomethyl)-1-cyclopropylsulfonylcyclopropane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-(2-hydroxy-2-methylpropyl)-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate?

The canonical SMILES for 1-(bromomethyl)-1-cyclopropylsulfonylcyclopropane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-(2-hydroxy-2-methylpropyl)-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate is CC(C)(O)Cn1nc(C(=O)NCc2ccc(Cl)cc2)c2c1C(=O)N(CC1(S(=O)(=O)C3CC3)CC1)CC2.CCOC(=O)c1nn(CC(C)(C)O)c2c1CCN(CC1(S(=O)(=O)C3CC3)CC1)C2=O.CCOC(=O)c1nn(CC(C)(C)O)c2c1CCNC2=O.NCc1ccc(Cl)cc1.O=S(=O)(C1CC1)C1(CBr)CC1.

What is the InChIKey of 1-(bromomethyl)-1-cyclopropylsulfonylcyclopropane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-(2-hydroxy-2-methylpropyl)-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate?

The InChIKey is INYNKQOJNNHFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O5S.C20H29N3O6S.C13H19N3O4.C7H11BrO2S.C7H8ClN/c1-24(2,33)14-30-21-19(20(28-30)22(31)27-13-16-3-5-17(26)6-4-16)9-12-29(23(21)32)15-25(10-11-25)36(34,35)18-7-8-18;1-4-29-18(25)15-14-7-10-22(12-20(8-9-20)30(27,28)13-5-6-13)17(24)16(14)23(21-15)11-19(2,3)26;1-4-20-12(18)9-8-5-6-14-11(17)10(8)16(15-9)7-13(2,3)19;8-5-7(3-4-7)11(9,10)6-1-2-6;8-7-3-1-6(5-9)2-4-7/h3-6,18,33H,7-15H2,1-2H3,(H,27,31);13,26H,4-12H2,1-3H3;19H,4-7H2,1-3H3,(H,14,17);6H,1-5H2;1-4H,5,9H2.

What are the key properties of 1-(bromomethyl)-1-cyclopropylsulfonylcyclopropane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-(2-hydroxy-2-methylpropyl)-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate?

1-(bromomethyl)-1-cyclopropylsulfonylcyclopropane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-(2-hydroxy-2-methylpropyl)-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate has a molecular weight of 1636.65 g/mol, XLogP of 6.69, 25 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(bromomethyl)-1-cyclopropylsulfonylcyclopropane;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-(2-hydroxy-2-methylpropyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;ethyl 1-(2-hydroxy-2-methylpropyl)-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate is sourced from PubChem (CID 158755021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).