N-butyl-3-chloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethylpropanamide

C26H30Cl2N4O2 — CID 3515023

About N-butyl-3-chloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethylpropanamide

N-butyl-3-chloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethylpropanamide (PubChem CID 3515023) has the molecular formula C26H30Cl2N4O2 and a molecular weight of 501.46 g/mol. Its IUPAC name is N-butyl-3-chloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-butyl-3-chloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
• PubChem CID: 3515023
• Molecular Formula: C26H30Cl2N4O2
• Molecular Weight: 501.46 g/mol
• Exact Mass: 500.17
• IUPAC Name: N-butyl-3-chloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
• SMILES: CCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1Cl)C(=O)C(C)(C)CCl
• InChI: InChI=1S/C26H30Cl2N4O2/c1-4-5-15-31(25(34)26(2,3)18-27)17-24(33)29-23-16-21(19-11-7-6-8-12-19)30-32(23)22-14-10-9-13-20(22)28/h6-14,16H,4-5,15,17-18H2,1-3H3,(H,29,33)
• InChIKey: HEHGYVKLCSXTKO-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.46
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-chloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethylpropanamide?

The IUPAC name of N-butyl-3-chloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethylpropanamide (CID 3515023) is N-butyl-3-chloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-butyl-3-chloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-butyl-3-chloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethylpropanamide is CCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1Cl)C(=O)C(C)(C)CCl.

What is the InChIKey of N-butyl-3-chloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethylpropanamide?

The InChIKey is HEHGYVKLCSXTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N4O2/c1-4-5-15-31(25(34)26(2,3)18-27)17-24(33)29-23-16-21(19-11-7-6-8-12-19)30-32(23)22-14-10-9-13-20(22)28/h6-14,16H,4-5,15,17-18H2,1-3H3,(H,29,33).

What are the key properties of N-butyl-3-chloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethylpropanamide?

N-butyl-3-chloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethylpropanamide has a molecular weight of 501.46 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-3-chloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 3515023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).