N'-[(2-bromophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide

C23H20BrF3N6O — CID 142988472

About N'-[(2-bromophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide

N'-[(2-bromophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 142988472) has the molecular formula C23H20BrF3N6O and a molecular weight of 533.35 g/mol. Its IUPAC name is N'-[(2-bromophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

• Compound Name: N'-[(2-bromophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide
• PubChem CID: 142988472
• Molecular Formula: C23H20BrF3N6O
• Molecular Weight: 533.35 g/mol
• Exact Mass: 532.08
• IUPAC Name: N'-[(2-bromophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide
• SMILES: N#CN/C(=N\Cc1ccccc1Br)N1CC(N2CCCC2=O)C(c2ccc(C(F)(F)F)cc2)=N1
• InChI: InChI=1S/C23H20BrF3N6O/c24-18-5-2-1-4-16(18)12-29-22(30-14-28)33-13-19(32-11-3-6-20(32)34)21(31-33)15-7-9-17(10-8-15)23(25,26)27/h1-2,4-5,7-10,19H,3,6,11-13H2,(H,29,30)
• InChIKey: OZHVOXQDNIXFEP-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 84.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.35
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(2-bromophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide?

The IUPAC name of N'-[(2-bromophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide (CID 142988472) is N'-[(2-bromophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide.

What is the SMILES notation for N'-[(2-bromophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide?

The canonical SMILES for N'-[(2-bromophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide is N#CN/C(=N\Cc1ccccc1Br)N1CC(N2CCCC2=O)C(c2ccc(C(F)(F)F)cc2)=N1.

What is the InChIKey of N'-[(2-bromophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide?

The InChIKey is OZHVOXQDNIXFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrF3N6O/c24-18-5-2-1-4-16(18)12-29-22(30-14-28)33-13-19(32-11-3-6-20(32)34)21(31-33)15-7-9-17(10-8-15)23(25,26)27/h1-2,4-5,7-10,19H,3,6,11-13H2,(H,29,30).

What are the key properties of N'-[(2-bromophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide?

N'-[(2-bromophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 533.35 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2-bromophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 142988472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).