3-[1-methyl-5-[2-oxo-4-[3-(trifluoromethyl)anilino]but-3-enimidoyl]pyrazol-1-ium-1-yl]benzonitrile

C22H17F3N5O+ — CID 91499788

IUPAC3-[1-methyl-5-[2-oxo-4-[3-(trifluoromethyl)anilino]but-3-enimidoyl]pyrazol-1-ium-1-yl]benzonitrile
SMILES[H]/N=C(\C(=O)C=CNc1cccc(C(F)(F)F)c1)C1=CC=N[N+]1(C)c1cccc(C#N)c1
InChIInChI=1S/C22H16F3N5O/c1-30(18-7-2-4-15(12-18)14-26)19(8-11-29-30)21(27)20(31)9-10-28-17-6-3-5-16(13-17)22(23,24)25/h2-13,27H,1H3/p+1/b27-21-
InChIKeyUBVDBTFTHAUHMP-MEFGMAGPSA-O
MW424.41 g/mol
LogP4.61
Rot. Bonds6

About 3-[1-methyl-5-[2-oxo-4-[3-(trifluoromethyl)anilino]but-3-enimidoyl]pyrazol-1-ium-1-yl]benzonitrile

3-[1-methyl-5-[2-oxo-4-[3-(trifluoromethyl)anilino]but-3-enimidoyl]pyrazol-1-ium-1-yl]benzonitrile (PubChem CID 91499788) has the molecular formula C22H17F3N5O+ and a molecular weight of 424.41 g/mol. Its IUPAC name is 3-[1-methyl-5-[2-oxo-4-[3-(trifluoromethyl)anilino]but-3-enimidoyl]pyrazol-1-ium-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-methyl-5-[2-oxo-4-[3-(trifluoromethyl)anilino]but-3-enimidoyl]pyrazol-1-ium-1-yl]benzonitrile
PubChem CID91499788
Molecular FormulaC22H17F3N5O+
Molecular Weight424.41 g/mol
Exact Mass424.14
IUPAC Name3-[1-methyl-5-[2-oxo-4-[3-(trifluoromethyl)anilino]but-3-enimidoyl]pyrazol-1-ium-1-yl]benzonitrile
SMILES[H]/N=C(\C(=O)C=CNc1cccc(C(F)(F)F)c1)C1=CC=N[N+]1(C)c1cccc(C#N)c1
InChIInChI=1S/C22H16F3N5O/c1-30(18-7-2-4-15(12-18)14-26)19(8-11-29-30)21(27)20(31)9-10-28-17-6-3-5-16(13-17)22(23,24)25/h2-13,27H,1H3/p+1/b27-21-
InChIKeyUBVDBTFTHAUHMP-MEFGMAGPSA-O
XLogP4.61
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[1-methyl-5-[2-oxo-4-[3-(trifluoromethyl)anilino]but-3-enimidoyl]pyrazol-1-ium-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-5-[2-oxo-4-[3-(trifluoromethyl)anilino]but-3-enimidoyl]pyrazol-1-ium-1-yl]benzonitrile?
The IUPAC name of 3-[1-methyl-5-[2-oxo-4-[3-(trifluoromethyl)anilino]but-3-enimidoyl]pyrazol-1-ium-1-yl]benzonitrile (CID 91499788) is 3-[1-methyl-5-[2-oxo-4-[3-(trifluoromethyl)anilino]but-3-enimidoyl]pyrazol-1-ium-1-yl]benzonitrile.
What is the SMILES notation for 3-[1-methyl-5-[2-oxo-4-[3-(trifluoromethyl)anilino]but-3-enimidoyl]pyrazol-1-ium-1-yl]benzonitrile?
The canonical SMILES for 3-[1-methyl-5-[2-oxo-4-[3-(trifluoromethyl)anilino]but-3-enimidoyl]pyrazol-1-ium-1-yl]benzonitrile is [H]/N=C(\C(=O)C=CNc1cccc(C(F)(F)F)c1)C1=CC=N[N+]1(C)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-methyl-5-[2-oxo-4-[3-(trifluoromethyl)anilino]but-3-enimidoyl]pyrazol-1-ium-1-yl]benzonitrile?
The InChIKey is UBVDBTFTHAUHMP-MEFGMAGPSA-O. The full InChI is InChI=1S/C22H16F3N5O/c1-30(18-7-2-4-15(12-18)14-26)19(8-11-29-30)21(27)20(31)9-10-28-17-6-3-5-16(13-17)22(23,24)25/h2-13,27H,1H3/p+1/b27-21-.
What are the key properties of 3-[1-methyl-5-[2-oxo-4-[3-(trifluoromethyl)anilino]but-3-enimidoyl]pyrazol-1-ium-1-yl]benzonitrile?
3-[1-methyl-5-[2-oxo-4-[3-(trifluoromethyl)anilino]but-3-enimidoyl]pyrazol-1-ium-1-yl]benzonitrile has a molecular weight of 424.41 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-5-[2-oxo-4-[3-(trifluoromethyl)anilino]but-3-enimidoyl]pyrazol-1-ium-1-yl]benzonitrile is sourced from PubChem (CID 91499788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).