1-(4-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

C21H17F3N4O2S — CID 43948731

About 1-(4-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

1-(4-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 43948731) has the molecular formula C21H17F3N4O2S and a molecular weight of 446.45 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

• Compound Name: 1-(4-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
• PubChem CID: 43948731
• Molecular Formula: C21H17F3N4O2S
• Molecular Weight: 446.45 g/mol
• Exact Mass: 446.10
• IUPAC Name: 1-(4-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
• SMILES: O=[N+]([O-])c1ccc(C2c3cccn3CCN2C(=S)Nc2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C21H17F3N4O2S/c22-21(23,24)15-5-7-16(8-6-15)25-20(31)27-13-12-26-11-1-2-18(26)19(27)14-3-9-17(10-4-14)28(29)30/h1-11,19H,12-13H2,(H,25,31)
• InChIKey: QWZKIDSPNCUFII-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 63.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.45
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?

The IUPAC name of 1-(4-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 43948731) is 1-(4-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

What is the SMILES notation for 1-(4-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?

The canonical SMILES for 1-(4-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is O=[N+]([O-])c1ccc(C2c3cccn3CCN2C(=S)Nc2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of 1-(4-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?

The InChIKey is QWZKIDSPNCUFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2S/c22-21(23,24)15-5-7-16(8-6-15)25-20(31)27-13-12-26-11-1-2-18(26)19(27)14-3-9-17(10-4-14)28(29)30/h1-11,19H,12-13H2,(H,25,31).

What are the key properties of 1-(4-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?

1-(4-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 446.45 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 43948731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).