5-amino-3-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile

C26H15F3N6O3 — CID 11670794

About 5-amino-3-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile

5-amino-3-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 11670794) has the molecular formula C26H15F3N6O3 and a molecular weight of 516.44 g/mol. Its IUPAC name is 5-amino-3-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-3-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
• PubChem CID: 11670794
• Molecular Formula: C26H15F3N6O3
• Molecular Weight: 516.44 g/mol
• Exact Mass: 516.12
• IUPAC Name: 5-amino-3-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
• SMILES: N#C/C(=C\c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1)c1nn(-c2ccccc2)c(N)c1C#N
• InChI: InChI=1S/C26H15F3N6O3/c27-26(28,29)18-8-11-23(22(13-18)35(36)37)38-20-9-6-16(7-10-20)12-17(14-30)24-21(15-31)25(32)34(33-24)19-4-2-1-3-5-19/h1-13H,32H2/b17-12+
• InChIKey: KIBVYTADDUTMRO-SFQUDFHCSA-N
• XLogP: 6.11
• TPSA: 143.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.44
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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 5-amino-3-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?

The IUPAC name of 5-amino-3-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile (CID 11670794) is 5-amino-3-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile.

What is the SMILES notation for 5-amino-3-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?

The canonical SMILES for 5-amino-3-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile is N#C/C(=C\c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1)c1nn(-c2ccccc2)c(N)c1C#N.

What is the InChIKey of 5-amino-3-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?

The InChIKey is KIBVYTADDUTMRO-SFQUDFHCSA-N. The full InChI is InChI=1S/C26H15F3N6O3/c27-26(28,29)18-8-11-23(22(13-18)35(36)37)38-20-9-6-16(7-10-20)12-17(14-30)24-21(15-31)25(32)34(33-24)19-4-2-1-3-5-19/h1-13H,32H2/b17-12+.

What are the key properties of 5-amino-3-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?

5-amino-3-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 516.44 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 11670794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).