N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide

C18H19BrN6O3 — CID 19522211

About N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide

N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 19522211) has the molecular formula C18H19BrN6O3 and a molecular weight of 447.29 g/mol. Its IUPAC name is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
• PubChem CID: 19522211
• Molecular Formula: C18H19BrN6O3
• Molecular Weight: 447.29 g/mol
• Exact Mass: 446.07
• IUPAC Name: N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
• SMILES: Cc1nn(CC(=O)Nc2cccc(Cn3nc(C)c(Br)c3C)c2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C18H19BrN6O3/c1-11-16(25(27)28)9-23(21-11)10-17(26)20-15-6-4-5-14(7-15)8-24-13(3)18(19)12(2)22-24/h4-7,9H,8,10H2,1-3H3,(H,20,26)
• InChIKey: ORCWAJGGJGBXNW-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.29
LogP ≤ 5	3.36
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-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?

The IUPAC name of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide (CID 19522211) is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide.

What is the SMILES notation for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?

The canonical SMILES for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)Nc2cccc(Cn3nc(C)c(Br)c3C)c2)cc1[N+](=O)[O-].

What is the InChIKey of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?

The InChIKey is ORCWAJGGJGBXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN6O3/c1-11-16(25(27)28)9-23(21-11)10-17(26)20-15-6-4-5-14(7-15)8-24-13(3)18(19)12(2)22-24/h4-7,9H,8,10H2,1-3H3,(H,20,26).

What are the key properties of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?

N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 447.29 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19522211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).