N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide

C18H17BrCl2N6O3 — CID 19553522

About N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide

N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide (PubChem CID 19553522) has the molecular formula C18H17BrCl2N6O3 and a molecular weight of 516.18 g/mol. Its IUPAC name is N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
• PubChem CID: 19553522
• Molecular Formula: C18H17BrCl2N6O3
• Molecular Weight: 516.18 g/mol
• Exact Mass: 513.99
• IUPAC Name: N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
• SMILES: CCC(C(=O)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Br)n1nc([N+](=O)[O-])cc1C
• InChI: InChI=1S/C18H17BrCl2N6O3/c1-3-15(26-10(2)6-16(23-26)27(29)30)18(28)22-17-13(19)9-25(24-17)8-11-4-5-12(20)7-14(11)21/h4-7,9,15H,3,8H2,1-2H3,(H,22,24,28)
• InChIKey: JSOUDEIWMQBDSM-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.18
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?

The IUPAC name of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide (CID 19553522) is N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide.

What is the SMILES notation for N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?

The canonical SMILES for N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide is CCC(C(=O)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Br)n1nc([N+](=O)[O-])cc1C.

What is the InChIKey of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?

The InChIKey is JSOUDEIWMQBDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrCl2N6O3/c1-3-15(26-10(2)6-16(23-26)27(29)30)18(28)22-17-13(19)9-25(24-17)8-11-4-5-12(20)7-14(11)21/h4-7,9,15H,3,8H2,1-2H3,(H,22,24,28).

What are the key properties of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?

N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide has a molecular weight of 516.18 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 19553522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).