3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide

C31H27Cl3N6O4 — CID 22948422

About 3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide

3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide (PubChem CID 22948422) has the molecular formula C31H27Cl3N6O4 and a molecular weight of 653.95 g/mol. Its IUPAC name is 3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
• PubChem CID: 22948422
• Molecular Formula: C31H27Cl3N6O4
• Molecular Weight: 653.95 g/mol
• Exact Mass: 652.12
• IUPAC Name: 3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
• SMILES: CCC(Oc1ccc(C)cc1C)C(=O)Nc1cccc(C(=O)NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2n2cccn2)c1
• InChI: InChI=1S/C31H27Cl3N6O4/c1-4-24(44-25-10-9-17(2)13-18(25)3)30(42)36-21-8-5-7-19(14-21)29(41)37-28-27(39-12-6-11-35-39)31(43)40(38-28)26-22(33)15-20(32)16-23(26)34/h5-16,24,27H,4H2,1-3H3,(H,36,42)(H,37,38,41)
• InChIKey: XZXCZDLYFDRKQW-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 117.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.95
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide?

The IUPAC name of 3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide (CID 22948422) is 3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide.

What is the SMILES notation for 3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide?

The canonical SMILES for 3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide is CCC(Oc1ccc(C)cc1C)C(=O)Nc1cccc(C(=O)NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2n2cccn2)c1.

What is the InChIKey of 3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide?

The InChIKey is XZXCZDLYFDRKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl3N6O4/c1-4-24(44-25-10-9-17(2)13-18(25)3)30(42)36-21-8-5-7-19(14-21)29(41)37-28-27(39-12-6-11-35-39)31(43)40(38-28)26-22(33)15-20(32)16-23(26)34/h5-16,24,27H,4H2,1-3H3,(H,36,42)(H,37,38,41).

What are the key properties of 3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide?

3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide has a molecular weight of 653.95 g/mol, XLogP of 6.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide is sourced from PubChem (CID 22948422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).