3,5-dichloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide

C27H23Cl3N4O2 — CID 4648496

About 3,5-dichloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide

3,5-dichloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide (PubChem CID 4648496) has the molecular formula C27H23Cl3N4O2 and a molecular weight of 541.87 g/mol. Its IUPAC name is 3,5-dichloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
• PubChem CID: 4648496
• Molecular Formula: C27H23Cl3N4O2
• Molecular Weight: 541.87 g/mol
• Exact Mass: 540.09
• IUPAC Name: 3,5-dichloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
• SMILES: CC(C)N(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1Cl)C(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C27H23Cl3N4O2/c1-17(2)33(27(36)19-12-20(28)14-21(29)13-19)16-26(35)31-25-15-23(18-8-4-3-5-9-18)32-34(25)24-11-7-6-10-22(24)30/h3-15,17H,16H2,1-2H3,(H,31,35)
• InChIKey: QHCRMBXTBXFFDZ-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.87
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

The IUPAC name of 3,5-dichloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide (CID 4648496) is 3,5-dichloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 3,5-dichloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

The canonical SMILES for 3,5-dichloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide is CC(C)N(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1Cl)C(=O)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of 3,5-dichloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

The InChIKey is QHCRMBXTBXFFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl3N4O2/c1-17(2)33(27(36)19-12-20(28)14-21(29)13-19)16-26(35)31-25-15-23(18-8-4-3-5-9-18)32-34(25)24-11-7-6-10-22(24)30/h3-15,17H,16H2,1-2H3,(H,31,35).

What are the key properties of 3,5-dichloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

3,5-dichloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide has a molecular weight of 541.87 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 4648496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).