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

C17H15BrCl2N6O3 — CID 19539879

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

N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 19539879) has the molecular formula C17H15BrCl2N6O3 and a molecular weight of 502.16 g/mol. Its IUPAC name is N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
• PubChem CID: 19539879
• Molecular Formula: C17H15BrCl2N6O3
• Molecular Weight: 502.16 g/mol
• Exact Mass: 499.98
• IUPAC Name: N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
• SMILES: Cc1nn(CCC(=O)Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Br)cc1[N+](=O)[O-]
• InChI: InChI=1S/C17H15BrCl2N6O3/c1-10-15(26(28)29)9-24(22-10)5-4-16(27)21-17-13(18)8-25(23-17)7-11-2-3-12(19)6-14(11)20/h2-3,6,8-9H,4-5,7H2,1H3,(H,21,23,27)
• InChIKey: IUNOWVQWIIOIGU-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.16
LogP ≤ 5	4.44
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]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide?

The IUPAC name of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide (CID 19539879) is N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide.

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

The canonical SMILES for N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide is Cc1nn(CCC(=O)Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Br)cc1[N+](=O)[O-].

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

The InChIKey is IUNOWVQWIIOIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrCl2N6O3/c1-10-15(26(28)29)9-24(22-10)5-4-16(27)21-17-13(18)8-25(23-17)7-11-2-3-12(19)6-14(11)20/h2-3,6,8-9H,4-5,7H2,1H3,(H,21,23,27).

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

N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 502.16 g/mol, XLogP of 4.44, 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]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19539879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).