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

C26H15F3N6O3 — CID 58591647

IUPAC(Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
SMILES[C-]#[N+]c1c(/C(C#N)=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)nn(-c2ccccc2)c1N
InChIInChI=1S/C26H15F3N6O3/c1-32-24-23(33-34(25(24)31)19-5-3-2-4-6-19)17(15-30)13-16-7-10-20(11-8-16)38-22-12-9-18(26(27,28)29)14-21(22)35(36)37/h2-14H,31H2/b17-13+
InChIKeyYKTCIVXVTLCOFV-GHRIWEEISA-N
MW516.44 g/mol
LogP6.79
Rot. Bonds6

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

(Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile (PubChem CID 58591647) has the molecular formula C26H15F3N6O3 and a molecular weight of 516.44 g/mol. Its IUPAC name is (Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
PubChem CID58591647
Molecular FormulaC26H15F3N6O3
Molecular Weight516.44 g/mol
Exact Mass516.12
IUPAC Name(Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
SMILES[C-]#[N+]c1c(/C(C#N)=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)nn(-c2ccccc2)c1N
InChIInChI=1S/C26H15F3N6O3/c1-32-24-23(33-34(25(24)31)19-5-3-2-4-6-19)17(15-30)13-16-7-10-20(11-8-16)38-22-12-9-18(26(27,28)29)14-21(22)35(36)37/h2-14H,31H2/b17-13+
InChIKeyYKTCIVXVTLCOFV-GHRIWEEISA-N
XLogP6.79
TPSA124.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.44
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile (CID 58591647) is (Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile is [C-]#[N+]c1c(/C(C#N)=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)nn(-c2ccccc2)c1N.
What is the InChIKey of (Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile?
The InChIKey is YKTCIVXVTLCOFV-GHRIWEEISA-N. The full InChI is InChI=1S/C26H15F3N6O3/c1-32-24-23(33-34(25(24)31)19-5-3-2-4-6-19)17(15-30)13-16-7-10-20(11-8-16)38-22-12-9-18(26(27,28)29)14-21(22)35(36)37/h2-14H,31H2/b17-13+.
What are the key properties of (Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile?
(Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile has a molecular weight of 516.44 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 58591647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).