N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[phenylcarbamoyl(propan-2-yl)amino]acetamide

C25H29Cl2N5O2 — CID 3309201

About N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[phenylcarbamoyl(propan-2-yl)amino]acetamide

N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[phenylcarbamoyl(propan-2-yl)amino]acetamide (PubChem CID 3309201) has the molecular formula C25H29Cl2N5O2 and a molecular weight of 502.45 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[phenylcarbamoyl(propan-2-yl)amino]acetamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[phenylcarbamoyl(propan-2-yl)amino]acetamide
• PubChem CID: 3309201
• Molecular Formula: C25H29Cl2N5O2
• Molecular Weight: 502.45 g/mol
• Exact Mass: 501.17
• IUPAC Name: N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[phenylcarbamoyl(propan-2-yl)amino]acetamide
• SMILES: CC(C)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C25H29Cl2N5O2/c1-16(2)31(24(34)28-17-9-7-6-8-10-17)15-23(33)29-22-14-21(25(3,4)5)30-32(22)18-11-12-19(26)20(27)13-18/h6-14,16H,15H2,1-5H3,(H,28,34)(H,29,33)
• InChIKey: KMTWCSRRDXUXMR-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.45
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[phenylcarbamoyl(propan-2-yl)amino]acetamide?

The IUPAC name of N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[phenylcarbamoyl(propan-2-yl)amino]acetamide (CID 3309201) is N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[phenylcarbamoyl(propan-2-yl)amino]acetamide.

What is the SMILES notation for N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[phenylcarbamoyl(propan-2-yl)amino]acetamide?

The canonical SMILES for N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[phenylcarbamoyl(propan-2-yl)amino]acetamide is CC(C)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccccc1.

What is the InChIKey of N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[phenylcarbamoyl(propan-2-yl)amino]acetamide?

The InChIKey is KMTWCSRRDXUXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N5O2/c1-16(2)31(24(34)28-17-9-7-6-8-10-17)15-23(33)29-22-14-21(25(3,4)5)30-32(22)18-11-12-19(26)20(27)13-18/h6-14,16H,15H2,1-5H3,(H,28,34)(H,29,33).

What are the key properties of N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[phenylcarbamoyl(propan-2-yl)amino]acetamide?

N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[phenylcarbamoyl(propan-2-yl)amino]acetamide has a molecular weight of 502.45 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[phenylcarbamoyl(propan-2-yl)amino]acetamide is sourced from PubChem (CID 3309201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).