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

C19H21BrN6O3 — CID 19562518

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

N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide (PubChem CID 19562518) has the molecular formula C19H21BrN6O3 and a molecular weight of 461.32 g/mol. Its IUPAC name is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
• PubChem CID: 19562518
• Molecular Formula: C19H21BrN6O3
• Molecular Weight: 461.32 g/mol
• Exact Mass: 460.09
• IUPAC Name: N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
• SMILES: Cc1nn(Cc2cccc(NC(=O)C(C)Cn3cc([N+](=O)[O-])cn3)c2)c(C)c1Br
• InChI: InChI=1S/C19H21BrN6O3/c1-12(9-24-11-17(8-21-24)26(28)29)19(27)22-16-6-4-5-15(7-16)10-25-14(3)18(20)13(2)23-25/h4-8,11-12H,9-10H2,1-3H3,(H,22,27)
• InChIKey: IDAMLXHTJXXFRE-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.32
LogP ≤ 5	3.69
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-methyl-3-(4-nitropyrazol-1-yl)propanamide?

The IUPAC name of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide (CID 19562518) is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide.

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

The canonical SMILES for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide is Cc1nn(Cc2cccc(NC(=O)C(C)Cn3cc([N+](=O)[O-])cn3)c2)c(C)c1Br.

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

The InChIKey is IDAMLXHTJXXFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN6O3/c1-12(9-24-11-17(8-21-24)26(28)29)19(27)22-16-6-4-5-15(7-16)10-25-14(3)18(20)13(2)23-25/h4-8,11-12H,9-10H2,1-3H3,(H,22,27).

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

N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 461.32 g/mol, XLogP of 3.69, 7 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-methyl-3-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19562518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).