2-chloro-N-[2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]ethyl]benzamide

C21H29ClN4O2 — CID 39112466

About 2-chloro-N-[2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]ethyl]benzamide

2-chloro-N-[2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]ethyl]benzamide (PubChem CID 39112466) has the molecular formula C21H29ClN4O2 and a molecular weight of 404.94 g/mol. Its IUPAC name is 2-chloro-N-[2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]ethyl]benzamide
• PubChem CID: 39112466
• Molecular Formula: C21H29ClN4O2
• Molecular Weight: 404.94 g/mol
• Exact Mass: 404.20
• IUPAC Name: 2-chloro-N-[2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]ethyl]benzamide
• SMILES: Cc1nn(CC(C)C)c(C)c1CCC(=O)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C21H29ClN4O2/c1-14(2)13-26-16(4)17(15(3)25-26)9-10-20(27)23-11-12-24-21(28)18-7-5-6-8-19(18)22/h5-8,14H,9-13H2,1-4H3,(H,23,27)(H,24,28)
• InChIKey: NIUOMTDQLGCKCO-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.94
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]ethyl]benzamide?

The IUPAC name of 2-chloro-N-[2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]ethyl]benzamide (CID 39112466) is 2-chloro-N-[2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]ethyl]benzamide.

What is the SMILES notation for 2-chloro-N-[2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]ethyl]benzamide?

The canonical SMILES for 2-chloro-N-[2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]ethyl]benzamide is Cc1nn(CC(C)C)c(C)c1CCC(=O)NCCNC(=O)c1ccccc1Cl.

What is the InChIKey of 2-chloro-N-[2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]ethyl]benzamide?

The InChIKey is NIUOMTDQLGCKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O2/c1-14(2)13-26-16(4)17(15(3)25-26)9-10-20(27)23-11-12-24-21(28)18-7-5-6-8-19(18)22/h5-8,14H,9-13H2,1-4H3,(H,23,27)(H,24,28).

What are the key properties of 2-chloro-N-[2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]ethyl]benzamide?

2-chloro-N-[2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]ethyl]benzamide has a molecular weight of 404.94 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]ethyl]benzamide is sourced from PubChem (CID 39112466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).