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

C23H22Cl3N5O4 — CID 50905433

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

[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 4-chlorobutanoate (PubChem CID 50905433) has the molecular formula C23H22Cl3N5O4 and a molecular weight of 538.82 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-chlorobutanoate.

Molecular Properties

• Compound Name: [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 4-chlorobutanoate
• PubChem CID: 50905433
• Molecular Formula: C23H22Cl3N5O4
• Molecular Weight: 538.82 g/mol
• Exact Mass: 537.07
• IUPAC Name: [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 4-chlorobutanoate
• SMILES: CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(COC(=O)CCCCl)nn1-c1ncccc1Cl
• InChI: InChI=1S/C23H22Cl3N5O4/c1-13-9-14(25)10-16(22(33)27-2)20(13)29-23(34)18-11-15(12-35-19(32)6-3-7-24)30-31(18)21-17(26)5-4-8-28-21/h4-5,8-11H,3,6-7,12H2,1-2H3,(H,27,33)(H,29,34)
• InChIKey: ZAQZJILXZKENMD-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.82
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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-chlorobutanoate?

The IUPAC name of [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 4-chlorobutanoate (CID 50905433) is [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 4-chlorobutanoate.

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-chlorobutanoate?

The canonical SMILES for [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 4-chlorobutanoate is CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(COC(=O)CCCCl)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-chlorobutanoate?

The InChIKey is ZAQZJILXZKENMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl3N5O4/c1-13-9-14(25)10-16(22(33)27-2)20(13)29-23(34)18-11-15(12-35-19(32)6-3-7-24)30-31(18)21-17(26)5-4-8-28-21/h4-5,8-11H,3,6-7,12H2,1-2H3,(H,27,33)(H,29,34).

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-chlorobutanoate?

[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 4-chlorobutanoate has a molecular weight of 538.82 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-chlorobutanoate is sourced from PubChem (CID 50905433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).