(Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile

C27H17F3N6O4 — CID 58591649

About (Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile

(Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile (PubChem CID 58591649) has the molecular formula C27H17F3N6O4 and a molecular weight of 546.47 g/mol. Its IUPAC name is (Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
• PubChem CID: 58591649
• Molecular Formula: C27H17F3N6O4
• Molecular Weight: 546.47 g/mol
• Exact Mass: 546.13
• IUPAC Name: (Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
• SMILES: [C-]#[N+]c1c(/C(C#N)=C/c2ccc(Oc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)c(OC)c2)nn(-c2ccccc2)c1N
• InChI: InChI=1S/C27H17F3N6O4/c1-33-25-24(34-35(26(25)32)18-6-4-3-5-7-18)17(15-31)12-16-8-11-22(23(13-16)39-2)40-19-9-10-21(36(37)38)20(14-19)27(28,29)30/h3-14H,32H2,2H3/b17-12+
• InChIKey: MYHKYSXJNUNVIH-SFQUDFHCSA-N
• XLogP: 6.80
• TPSA: 133.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.47
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 (Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile?

The IUPAC name of (Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile (CID 58591649) is (Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile.

What is the SMILES notation for (Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile?

The canonical SMILES for (Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile is [C-]#[N+]c1c(/C(C#N)=C/c2ccc(Oc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)c(OC)c2)nn(-c2ccccc2)c1N.

What is the InChIKey of (Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile?

The InChIKey is MYHKYSXJNUNVIH-SFQUDFHCSA-N. The full InChI is InChI=1S/C27H17F3N6O4/c1-33-25-24(34-35(26(25)32)18-6-4-3-5-7-18)17(15-31)12-16-8-11-22(23(13-16)39-2)40-19-9-10-21(36(37)38)20(14-19)27(28,29)30/h3-14H,32H2,2H3/b17-12+.

What are the key properties of (Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile?

(Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile has a molecular weight of 546.47 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 58591649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).