N-[2-[[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylhexanamide

C26H30Cl2N4O2 — CID 3653466

About N-[2-[[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylhexanamide

N-[2-[[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylhexanamide (PubChem CID 3653466) has the molecular formula C26H30Cl2N4O2 and a molecular weight of 501.46 g/mol. Its IUPAC name is N-[2-[[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylhexanamide.

Molecular Properties

• Compound Name: N-[2-[[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylhexanamide
• PubChem CID: 3653466
• Molecular Formula: C26H30Cl2N4O2
• Molecular Weight: 501.46 g/mol
• Exact Mass: 500.17
• IUPAC Name: N-[2-[[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylhexanamide
• SMILES: CCCCCC(=O)N(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(Cl)c(Cl)c1)C(C)C
• InChI: InChI=1S/C26H30Cl2N4O2/c1-4-5-7-12-26(34)31(18(2)3)17-25(33)29-24-16-23(19-10-8-6-9-11-19)30-32(24)20-13-14-21(27)22(28)15-20/h6,8-11,13-16,18H,4-5,7,12,17H2,1-3H3,(H,29,33)
• InChIKey: BFFJFQPTJIQYDH-UHFFFAOYSA-N
• XLogP: 6.60
• 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	6.60
H-Bond Donors ≤ 5	1
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 N-[2-[[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylhexanamide?

The IUPAC name of N-[2-[[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylhexanamide (CID 3653466) is N-[2-[[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylhexanamide.

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

The canonical SMILES for N-[2-[[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylhexanamide is CCCCCC(=O)N(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(Cl)c(Cl)c1)C(C)C.

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

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

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

N-[2-[[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylhexanamide has a molecular weight of 501.46 g/mol, XLogP of 6.60, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylhexanamide is sourced from PubChem (CID 3653466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).