3-(4-bromopyrazol-1-yl)-2-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide

C20H19BrN4O3S — CID 19564658

About 3-(4-bromopyrazol-1-yl)-2-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide

3-(4-bromopyrazol-1-yl)-2-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide (PubChem CID 19564658) has the molecular formula C20H19BrN4O3S and a molecular weight of 475.37 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)-2-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide.

Molecular Properties

• Compound Name: 3-(4-bromopyrazol-1-yl)-2-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide
• PubChem CID: 19564658
• Molecular Formula: C20H19BrN4O3S
• Molecular Weight: 475.37 g/mol
• Exact Mass: 474.04
• IUPAC Name: 3-(4-bromopyrazol-1-yl)-2-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide
• SMILES: Cc1ccc(Sc2cc(NC(=O)C(C)Cn3cc(Br)cn3)cc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C20H19BrN4O3S/c1-13-3-5-18(6-4-13)29-19-8-16(7-17(9-19)25(27)28)23-20(26)14(2)11-24-12-15(21)10-22-24/h3-10,12,14H,11H2,1-2H3,(H,23,26)
• InChIKey: FFLYTSOXVOLGPC-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 90.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.37
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3-(4-bromopyrazol-1-yl)-2-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide?

The IUPAC name of 3-(4-bromopyrazol-1-yl)-2-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide (CID 19564658) is 3-(4-bromopyrazol-1-yl)-2-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide.

What is the SMILES notation for 3-(4-bromopyrazol-1-yl)-2-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide?

The canonical SMILES for 3-(4-bromopyrazol-1-yl)-2-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide is Cc1ccc(Sc2cc(NC(=O)C(C)Cn3cc(Br)cn3)cc([N+](=O)[O-])c2)cc1.

What is the InChIKey of 3-(4-bromopyrazol-1-yl)-2-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide?

The InChIKey is FFLYTSOXVOLGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O3S/c1-13-3-5-18(6-4-13)29-19-8-16(7-17(9-19)25(27)28)23-20(26)14(2)11-24-12-15(21)10-22-24/h3-10,12,14H,11H2,1-2H3,(H,23,26).

What are the key properties of 3-(4-bromopyrazol-1-yl)-2-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide?

3-(4-bromopyrazol-1-yl)-2-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide has a molecular weight of 475.37 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromopyrazol-1-yl)-2-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide is sourced from PubChem (CID 19564658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).