3,5-dichloro-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide

C28H26Cl2N4O2 — CID 3489413

About 3,5-dichloro-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide

3,5-dichloro-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide (PubChem CID 3489413) has the molecular formula C28H26Cl2N4O2 and a molecular weight of 521.45 g/mol. Its IUPAC name is 3,5-dichloro-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
• PubChem CID: 3489413
• Molecular Formula: C28H26Cl2N4O2
• Molecular Weight: 521.45 g/mol
• Exact Mass: 520.14
• IUPAC Name: 3,5-dichloro-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
• SMILES: Cc1ccc(-n2nc(-c3ccccc3)cc2NC(=O)CN(C(=O)c2cc(Cl)cc(Cl)c2)C(C)C)cc1
• InChI: InChI=1S/C28H26Cl2N4O2/c1-18(2)33(28(36)21-13-22(29)15-23(30)14-21)17-27(35)31-26-16-25(20-7-5-4-6-8-20)32-34(26)24-11-9-19(3)10-12-24/h4-16,18H,17H2,1-3H3,(H,31,35)
• InChIKey: WYABNQKLKSPEJZ-UHFFFAOYSA-N
• XLogP: 6.64
• 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	521.45
LogP ≤ 5	6.64
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-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

The IUPAC name of 3,5-dichloro-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide (CID 3489413) is 3,5-dichloro-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 3,5-dichloro-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

The canonical SMILES for 3,5-dichloro-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide is Cc1ccc(-n2nc(-c3ccccc3)cc2NC(=O)CN(C(=O)c2cc(Cl)cc(Cl)c2)C(C)C)cc1.

What is the InChIKey of 3,5-dichloro-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

The InChIKey is WYABNQKLKSPEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O2/c1-18(2)33(28(36)21-13-22(29)15-23(30)14-21)17-27(35)31-26-16-25(20-7-5-4-6-8-20)32-34(26)24-11-9-19(3)10-12-24/h4-16,18H,17H2,1-3H3,(H,31,35).

What are the key properties of 3,5-dichloro-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

3,5-dichloro-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide has a molecular weight of 521.45 g/mol, XLogP of 6.64, 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-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 3489413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).