N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide

C28H27ClF3N7O2 — CID 87419765

About N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide

N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide (PubChem CID 87419765) has the molecular formula C28H27ClF3N7O2 and a molecular weight of 586.02 g/mol. Its IUPAC name is N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide
• PubChem CID: 87419765
• Molecular Formula: C28H27ClF3N7O2
• Molecular Weight: 586.02 g/mol
• Exact Mass: 585.19
• IUPAC Name: N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide
• SMILES: CC(c1ccc(Cl)cc1)c1cc(-c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)NC/C(N)=N/NN)cc2)n1
• InChI: InChI=1S/C28H27ClF3N7O2/c1-17(19-6-10-22(29)11-7-19)24-14-25(20-8-12-23(13-9-20)41-28(30,31)32)39(37-24)16-18-2-4-21(5-3-18)27(40)35-15-26(33)36-38-34/h2-14,17,38H,15-16,34H2,1H3,(H2,33,36)(H,35,40)
• InChIKey: ZNEPGYLOAJJHBH-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 132.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.02
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide?

The IUPAC name of N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide (CID 87419765) is N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide.

What is the SMILES notation for N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide?

The canonical SMILES for N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide is CC(c1ccc(Cl)cc1)c1cc(-c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)NC/C(N)=N/NN)cc2)n1.

What is the InChIKey of N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide?

The InChIKey is ZNEPGYLOAJJHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N7O2/c1-17(19-6-10-22(29)11-7-19)24-14-25(20-8-12-23(13-9-20)41-28(30,31)32)39(37-24)16-18-2-4-21(5-3-18)27(40)35-15-26(33)36-38-34/h2-14,17,38H,15-16,34H2,1H3,(H2,33,36)(H,35,40).

What are the key properties of N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide?

N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide has a molecular weight of 586.02 g/mol, XLogP of 4.77, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide is sourced from PubChem (CID 87419765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).