[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 4-methylbenzenesulfonate

C26H23Cl2N5O5S — CID 50905209

About [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 4-methylbenzenesulfonate

[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 4-methylbenzenesulfonate (PubChem CID 50905209) has the molecular formula C26H23Cl2N5O5S and a molecular weight of 588.47 g/mol. Its IUPAC name is [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 4-methylbenzenesulfonate
• PubChem CID: 50905209
• Molecular Formula: C26H23Cl2N5O5S
• Molecular Weight: 588.47 g/mol
• Exact Mass: 587.08
• IUPAC Name: [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 4-methylbenzenesulfonate
• SMILES: CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(COS(=O)(=O)c2ccc(C)cc2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C26H23Cl2N5O5S/c1-15-6-8-19(9-7-15)39(36,37)38-14-18-13-22(33(32-18)24-21(28)5-4-10-30-24)26(35)31-23-16(2)11-17(27)12-20(23)25(34)29-3/h4-13H,14H2,1-3H3,(H,29,34)(H,31,35)
• InChIKey: VBUVGPWRBOBWBM-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 132.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.47
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 4-methylbenzenesulfonate?

The IUPAC name of [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 4-methylbenzenesulfonate (CID 50905209) is [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 4-methylbenzenesulfonate.

What is the SMILES notation for [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 4-methylbenzenesulfonate?

The canonical SMILES for [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 4-methylbenzenesulfonate is CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(COS(=O)(=O)c2ccc(C)cc2)nn1-c1ncccc1Cl.

What is the InChIKey of [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 4-methylbenzenesulfonate?

The InChIKey is VBUVGPWRBOBWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N5O5S/c1-15-6-8-19(9-7-15)39(36,37)38-14-18-13-22(33(32-18)24-21(28)5-4-10-30-24)26(35)31-23-16(2)11-17(27)12-20(23)25(34)29-3/h4-13H,14H2,1-3H3,(H,29,34)(H,31,35).

What are the key properties of [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 4-methylbenzenesulfonate?

[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 588.47 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 50905209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).