2-[(1-benzylpyrazol-4-yl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide

C26H20F2N4O2 — CID 34426738

IUPAC2-[(1-benzylpyrazol-4-yl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide
SMILESO=C(Nc1ccccc1F)C(=Cc1cnn(Cc2ccccc2)c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C26H20F2N4O2/c27-21-10-4-6-12-23(21)30-25(33)20(26(34)31-24-13-7-5-11-22(24)28)14-19-15-29-32(17-19)16-18-8-2-1-3-9-18/h1-15,17H,16H2,(H,30,33)(H,31,34)
InChIKeyDWEXYLMNOSZISK-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.87
Rot. Bonds7

About 2-[(1-benzylpyrazol-4-yl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide

2-[(1-benzylpyrazol-4-yl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide (PubChem CID 34426738) has the molecular formula C26H20F2N4O2 and a molecular weight of 458.47 g/mol. Its IUPAC name is 2-[(1-benzylpyrazol-4-yl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide.

Molecular Properties

Compound Name2-[(1-benzylpyrazol-4-yl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide
PubChem CID34426738
Molecular FormulaC26H20F2N4O2
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Name2-[(1-benzylpyrazol-4-yl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide
SMILESO=C(Nc1ccccc1F)C(=Cc1cnn(Cc2ccccc2)c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C26H20F2N4O2/c27-21-10-4-6-12-23(21)30-25(33)20(26(34)31-24-13-7-5-11-22(24)28)14-19-15-29-32(17-19)16-18-8-2-1-3-9-18/h1-15,17H,16H2,(H,30,33)(H,31,34)
InChIKeyDWEXYLMNOSZISK-UHFFFAOYSA-N
XLogP4.87
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 51237396
methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate
CID 83765807
2-[(2,6-difluorophenyl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide
CID 27131160
(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide
CID 18269615
2-(4-benzylpiperazin-1-yl)-N-(2-fluorophenyl)-2-oxoacetamide
CID 44902185
2-bromo-N-(2-fluorophenyl)-3-phenylprop-2-enamide
CID 4065787
(E)-3-(1-benzylpyrazol-4-yl)prop-2-en-1-ol
CID 131238869
N,N'-bis(2-fluorophenyl)-2-(thiophen-2-ylmethylidene)propanediamide
CID 4810053
N,N'-bis(2-fluorophenyl)-2-(quinolin-6-ylmethylidene)propanediamide
CID 55353614
(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 9333800
N'-benzyl-N-(2-fluorophenyl)-N'-phenyloxamide
CID 108520821
1-benzyl-N-(2-fluorophenyl)-3-phenylmethoxypyrazole-4-carboxamide
CID 16925655

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrazol-4-yl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide?
The IUPAC name of 2-[(1-benzylpyrazol-4-yl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide (CID 34426738) is 2-[(1-benzylpyrazol-4-yl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide.
What is the SMILES notation for 2-[(1-benzylpyrazol-4-yl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide?
The canonical SMILES for 2-[(1-benzylpyrazol-4-yl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide is O=C(Nc1ccccc1F)C(=Cc1cnn(Cc2ccccc2)c1)C(=O)Nc1ccccc1F.
What is the InChIKey of 2-[(1-benzylpyrazol-4-yl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide?
The InChIKey is DWEXYLMNOSZISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N4O2/c27-21-10-4-6-12-23(21)30-25(33)20(26(34)31-24-13-7-5-11-22(24)28)14-19-15-29-32(17-19)16-18-8-2-1-3-9-18/h1-15,17H,16H2,(H,30,33)(H,31,34).
What are the key properties of 2-[(1-benzylpyrazol-4-yl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide?
2-[(1-benzylpyrazol-4-yl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide has a molecular weight of 458.47 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpyrazol-4-yl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide is sourced from PubChem (CID 34426738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).