N-[2-[N-cyano-N'-[3-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide

C23H21Cl2F3N6O2 — CID 121397036

About N-[2-[N-cyano-N'-[3-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide

N-[2-[N-cyano-N'-[3-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide (PubChem CID 121397036) has the molecular formula C23H21Cl2F3N6O2 and a molecular weight of 541.36 g/mol. Its IUPAC name is N-[2-[N-cyano-N'-[3-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[2-[N-cyano-N'-[3-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide
• PubChem CID: 121397036
• Molecular Formula: C23H21Cl2F3N6O2
• Molecular Weight: 541.36 g/mol
• Exact Mass: 540.11
• IUPAC Name: N-[2-[N-cyano-N'-[3-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide
• SMILES: CCN(C(=O)CO)C1CN(/C(=N/c2cccc(CC(F)(F)F)c2)NC#N)N=C1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H21Cl2F3N6O2/c1-2-33(20(36)12-35)19-11-34(32-21(19)15-6-7-17(24)18(25)9-15)22(30-13-29)31-16-5-3-4-14(8-16)10-23(26,27)28/h3-9,19,35H,2,10-12H2,1H3,(H,30,31)
• InChIKey: HFGPNWMIXULCHO-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 104.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.36
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[N-cyano-N'-[3-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide?

The IUPAC name of N-[2-[N-cyano-N'-[3-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide (CID 121397036) is N-[2-[N-cyano-N'-[3-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide.

What is the SMILES notation for N-[2-[N-cyano-N'-[3-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide?

The canonical SMILES for N-[2-[N-cyano-N'-[3-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide is CCN(C(=O)CO)C1CN(/C(=N/c2cccc(CC(F)(F)F)c2)NC#N)N=C1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[2-[N-cyano-N'-[3-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide?

The InChIKey is HFGPNWMIXULCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F3N6O2/c1-2-33(20(36)12-35)19-11-34(32-21(19)15-6-7-17(24)18(25)9-15)22(30-13-29)31-16-5-3-4-14(8-16)10-23(26,27)28/h3-9,19,35H,2,10-12H2,1H3,(H,30,31).

What are the key properties of N-[2-[N-cyano-N'-[3-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide?

N-[2-[N-cyano-N'-[3-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide has a molecular weight of 541.36 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[N-cyano-N'-[3-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide is sourced from PubChem (CID 121397036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).