[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid

C45H44Cl2N14O13S2 — CID 167651425

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid (PubChem CID 167651425) has the molecular formula C45H44Cl2N14O13S2 and a molecular weight of 1123.97 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid
• PubChem CID: 167651425
• Molecular Formula: C45H44Cl2N14O13S2
• Molecular Weight: 1123.97 g/mol
• Exact Mass: 1122.20
• IUPAC Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid
• SMILES: C[C@@H](OC(=O)Cc1c(-c2ncc(O)cn2)cnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ncc(OS(C)(=O)=O)cn2)cnn1C)c1cccnc1Cl.Cn1ncc(-c2ncc(OS(C)(=O)=O)cn2)c1C(=O)O
• InChI: InChI=1S/C18H18ClN5O5S.C17H16ClN5O3.C10H10N4O5S/c1-11(13-5-4-6-20-17(13)19)28-16(25)7-15-14(10-23-24(15)2)18-21-8-12(9-22-18)29-30(3,26)27;1-10(12-4-3-5-19-16(12)18)26-15(25)6-14-13(9-22-23(14)2)17-20-7-11(24)8-21-17;1-14-8(10(15)16)7(5-13-14)9-11-3-6(4-12-9)19-20(2,17)18/h4-6,8-11H,7H2,1-3H3;3-5,7-10,24H,6H2,1-2H3;3-5H,1-2H3,(H,15,16)/t11-;10-;/m11./s1
• InChIKey: QQDSVANVZZRVES-WXHZISBYSA-N
• XLogP: 4.50
• TPSA: 353.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1123.97
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid?

The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid (CID 167651425) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid.

What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid?

The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid is C[C@@H](OC(=O)Cc1c(-c2ncc(O)cn2)cnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ncc(OS(C)(=O)=O)cn2)cnn1C)c1cccnc1Cl.Cn1ncc(-c2ncc(OS(C)(=O)=O)cn2)c1C(=O)O.

What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid?

The InChIKey is QQDSVANVZZRVES-WXHZISBYSA-N. The full InChI is InChI=1S/C18H18ClN5O5S.C17H16ClN5O3.C10H10N4O5S/c1-11(13-5-4-6-20-17(13)19)28-16(25)7-15-14(10-23-24(15)2)18-21-8-12(9-22-18)29-30(3,26)27;1-10(12-4-3-5-19-16(12)18)26-15(25)6-14-13(9-22-23(14)2)17-20-7-11(24)8-21-17;1-14-8(10(15)16)7(5-13-14)9-11-3-6(4-12-9)19-20(2,17)18/h4-6,8-11H,7H2,1-3H3;3-5,7-10,24H,6H2,1-2H3;3-5H,1-2H3,(H,15,16)/t11-;10-;/m11./s1.

What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid?

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid has a molecular weight of 1123.97 g/mol, XLogP of 4.50, 16 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 167651425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).