3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide

C37H39Cl3N6O4 — CID 22964901

About 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide

3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide (PubChem CID 22964901) has the molecular formula C37H39Cl3N6O4 and a molecular weight of 738.12 g/mol. Its IUPAC name is 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-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-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
• PubChem CID: 22964901
• Molecular Formula: C37H39Cl3N6O4
• Molecular Weight: 738.12 g/mol
• Exact Mass: 736.21
• IUPAC Name: 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
• SMILES: CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)C3n3cccn3)c2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C37H39Cl3N6O4/c1-7-36(3,4)23-13-14-29(26(18-23)37(5,6)8-2)50-21-30(47)42-25-12-9-11-22(17-25)34(48)43-33-32(45-16-10-15-41-45)35(49)46(44-33)31-27(39)19-24(38)20-28(31)40/h9-20,32H,7-8,21H2,1-6H3,(H,42,47)(H,43,44,48)
• InChIKey: GXPXRBDGWJSPED-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 117.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.12
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-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-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide (CID 22964901) is 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-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-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-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-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide is CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)C3n3cccn3)c2)c(C(C)(C)CC)c1.

What is the InChIKey of 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide?

The InChIKey is GXPXRBDGWJSPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39Cl3N6O4/c1-7-36(3,4)23-13-14-29(26(18-23)37(5,6)8-2)50-21-30(47)42-25-12-9-11-22(17-25)34(48)43-33-32(45-16-10-15-41-45)35(49)46(44-33)31-27(39)19-24(38)20-28(31)40/h9-20,32H,7-8,21H2,1-6H3,(H,42,47)(H,43,44,48).

What are the key properties of 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide?

3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide has a molecular weight of 738.12 g/mol, XLogP of 8.57, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide is sourced from PubChem (CID 22964901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).