[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-[5-(methanesulfonamido)-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;N-(6-chloro-3-pyridinyl)methanesulfonamide;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;methyl 4-[5-(methanesulfonamido)-2-pyridinyl]-1-methylpyrazole-5-carboxylate

C48H58BCl2N13O14S3 — CID 167559868

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-[5-(methanesulfonamido)-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;N-(6-chloro-3-pyridinyl)methanesulfonamide;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;methyl 4-[5-(methanesulfonamido)-2-pyridinyl]-1-methylpyrazole-5-carboxylate

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-[5-(methanesulfonamido)-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;N-(6-chloro-3-pyridinyl)methanesulfonamide;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;methyl 4-[5-(methanesulfonamido)-2-pyridinyl]-1-methylpyrazole-5-carboxylate (PubChem CID 167559868) has the molecular formula C48H58BCl2N13O14S3 and a molecular weight of 1218.99 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-[5-(methanesulfonamido)-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;N-(6-chloro-3-pyridinyl)methanesulfonamide;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;methyl 4-[5-(methanesulfonamido)-2-pyridinyl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-[5-(methanesulfonamido)-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;N-(6-chloro-3-pyridinyl)methanesulfonamide;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;methyl 4-[5-(methanesulfonamido)-2-pyridinyl]-1-methylpyrazole-5-carboxylate
• PubChem CID: 167559868
• Molecular Formula: C48H58BCl2N13O14S3
• Molecular Weight: 1218.99 g/mol
• Exact Mass: 1217.29
• IUPAC Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-[5-(methanesulfonamido)-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;N-(6-chloro-3-pyridinyl)methanesulfonamide;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;methyl 4-[5-(methanesulfonamido)-2-pyridinyl]-1-methylpyrazole-5-carboxylate
• SMILES: COC(=O)c1c(-c2ccc(NS(C)(=O)=O)cn2)cnn1C.COC(=O)c1c(B2OCC(C)(C)CO2)cnn1C.CS(=O)(=O)Nc1ccc(Cl)nc1.C[C@@H](OC(=O)Cc1c(-c2ccc(NS(C)(=O)=O)cn2)cnn1C)c1cccnc1Cl
• InChI: InChI=1S/C19H20ClN5O4S.C12H14N4O4S.C11H17BN2O4.C6H7ClN2O2S/c1-12(14-5-4-8-21-19(14)20)29-18(26)9-17-15(11-23-25(17)2)16-7-6-13(10-22-16)24-30(3,27)28;1-16-11(12(17)20-2)9(7-14-16)10-5-4-8(6-13-10)15-21(3,18)19;1-11(2)6-17-12(18-7-11)8-5-13-14(3)9(8)10(15)16-4;1-12(10,11)9-5-2-3-6(7)8-4-5/h4-8,10-12,24H,9H2,1-3H3;4-7,15H,1-3H3;5H,6-7H2,1-4H3;2-4,9H,1H3/t12-;;;/m1.../s1
• InChIKey: DMTSHJIYQBJGDB-CSIATVMVSA-N
• XLogP: 4.47
• TPSA: 340.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1218.99
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-[5-(methanesulfonamido)-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;N-(6-chloro-3-pyridinyl)methanesulfonamide;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;methyl 4-[5-(methanesulfonamido)-2-pyridinyl]-1-methylpyrazole-5-carboxylate?

The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-[5-(methanesulfonamido)-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;N-(6-chloro-3-pyridinyl)methanesulfonamide;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;methyl 4-[5-(methanesulfonamido)-2-pyridinyl]-1-methylpyrazole-5-carboxylate (CID 167559868) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-[5-(methanesulfonamido)-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;N-(6-chloro-3-pyridinyl)methanesulfonamide;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;methyl 4-[5-(methanesulfonamido)-2-pyridinyl]-1-methylpyrazole-5-carboxylate.

What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-[5-(methanesulfonamido)-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;N-(6-chloro-3-pyridinyl)methanesulfonamide;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;methyl 4-[5-(methanesulfonamido)-2-pyridinyl]-1-methylpyrazole-5-carboxylate?

The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-[5-(methanesulfonamido)-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;N-(6-chloro-3-pyridinyl)methanesulfonamide;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;methyl 4-[5-(methanesulfonamido)-2-pyridinyl]-1-methylpyrazole-5-carboxylate is COC(=O)c1c(-c2ccc(NS(C)(=O)=O)cn2)cnn1C.COC(=O)c1c(B2OCC(C)(C)CO2)cnn1C.CS(=O)(=O)Nc1ccc(Cl)nc1.C[C@@H](OC(=O)Cc1c(-c2ccc(NS(C)(=O)=O)cn2)cnn1C)c1cccnc1Cl.

What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-[5-(methanesulfonamido)-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;N-(6-chloro-3-pyridinyl)methanesulfonamide;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;methyl 4-[5-(methanesulfonamido)-2-pyridinyl]-1-methylpyrazole-5-carboxylate?

The InChIKey is DMTSHJIYQBJGDB-CSIATVMVSA-N. The full InChI is InChI=1S/C19H20ClN5O4S.C12H14N4O4S.C11H17BN2O4.C6H7ClN2O2S/c1-12(14-5-4-8-21-19(14)20)29-18(26)9-17-15(11-23-25(17)2)16-7-6-13(10-22-16)24-30(3,27)28;1-16-11(12(17)20-2)9(7-14-16)10-5-4-8(6-13-10)15-21(3,18)19;1-11(2)6-17-12(18-7-11)8-5-13-14(3)9(8)10(15)16-4;1-12(10,11)9-5-2-3-6(7)8-4-5/h4-8,10-12,24H,9H2,1-3H3;4-7,15H,1-3H3;5H,6-7H2,1-4H3;2-4,9H,1H3/t12-;;;/m1.../s1.

What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-[5-(methanesulfonamido)-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;N-(6-chloro-3-pyridinyl)methanesulfonamide;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;methyl 4-[5-(methanesulfonamido)-2-pyridinyl]-1-methylpyrazole-5-carboxylate?

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-[5-(methanesulfonamido)-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;N-(6-chloro-3-pyridinyl)methanesulfonamide;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;methyl 4-[5-(methanesulfonamido)-2-pyridinyl]-1-methylpyrazole-5-carboxylate has a molecular weight of 1218.99 g/mol, XLogP of 4.47, 15 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-[5-(methanesulfonamido)-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;N-(6-chloro-3-pyridinyl)methanesulfonamide;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;methyl 4-[5-(methanesulfonamido)-2-pyridinyl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 167559868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).