2-hydroxy-N-[(Z)-[1,1,1-trifluoro-4-(2-methylpyrazol-3-yl)-4-oxobutan-2-ylidene]amino]benzamide

C15H13F3N4O3 — CID 25204259

IUPAC2-hydroxy-N-[(Z)-[1,1,1-trifluoro-4-(2-methylpyrazol-3-yl)-4-oxobutan-2-ylidene]amino]benzamide
SMILESCn1nccc1C(=O)C/C(=N/NC(=O)c1ccccc1O)C(F)(F)F
InChIInChI=1S/C15H13F3N4O3/c1-22-10(6-7-19-22)12(24)8-13(15(16,17)18)20-21-14(25)9-4-2-3-5-11(9)23/h2-7,23H,8H2,1H3,(H,21,25)/b20-13-
InChIKeyGZBJUOZORBGHOE-MOSHPQCFSA-N
MW354.29 g/mol
LogP2.05
Rot. Bonds5

About 2-hydroxy-N-[(Z)-[1,1,1-trifluoro-4-(2-methylpyrazol-3-yl)-4-oxobutan-2-ylidene]amino]benzamide

2-hydroxy-N-[(Z)-[1,1,1-trifluoro-4-(2-methylpyrazol-3-yl)-4-oxobutan-2-ylidene]amino]benzamide (PubChem CID 25204259) has the molecular formula C15H13F3N4O3 and a molecular weight of 354.29 g/mol. Its IUPAC name is 2-hydroxy-N-[(Z)-[1,1,1-trifluoro-4-(2-methylpyrazol-3-yl)-4-oxobutan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[(Z)-[1,1,1-trifluoro-4-(2-methylpyrazol-3-yl)-4-oxobutan-2-ylidene]amino]benzamide
PubChem CID25204259
Molecular FormulaC15H13F3N4O3
Molecular Weight354.29 g/mol
Exact Mass354.09
IUPAC Name2-hydroxy-N-[(Z)-[1,1,1-trifluoro-4-(2-methylpyrazol-3-yl)-4-oxobutan-2-ylidene]amino]benzamide
SMILESCn1nccc1C(=O)C/C(=N/NC(=O)c1ccccc1O)C(F)(F)F
InChIInChI=1S/C15H13F3N4O3/c1-22-10(6-7-19-22)12(24)8-13(15(16,17)18)20-21-14(25)9-4-2-3-5-11(9)23/h2-7,23H,8H2,1H3,(H,21,25)/b20-13-
InChIKeyGZBJUOZORBGHOE-MOSHPQCFSA-N
XLogP2.05
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-hydroxy-N-[(Z)-[1,1,1-trifluoro-4-(2-methylpyrazol-3-yl)-4-oxobutan-2-ylidene]amino]benzamide?
The IUPAC name of 2-hydroxy-N-[(Z)-[1,1,1-trifluoro-4-(2-methylpyrazol-3-yl)-4-oxobutan-2-ylidene]amino]benzamide (CID 25204259) is 2-hydroxy-N-[(Z)-[1,1,1-trifluoro-4-(2-methylpyrazol-3-yl)-4-oxobutan-2-ylidene]amino]benzamide.
What is the SMILES notation for 2-hydroxy-N-[(Z)-[1,1,1-trifluoro-4-(2-methylpyrazol-3-yl)-4-oxobutan-2-ylidene]amino]benzamide?
The canonical SMILES for 2-hydroxy-N-[(Z)-[1,1,1-trifluoro-4-(2-methylpyrazol-3-yl)-4-oxobutan-2-ylidene]amino]benzamide is Cn1nccc1C(=O)C/C(=N/NC(=O)c1ccccc1O)C(F)(F)F.
What is the InChIKey of 2-hydroxy-N-[(Z)-[1,1,1-trifluoro-4-(2-methylpyrazol-3-yl)-4-oxobutan-2-ylidene]amino]benzamide?
The InChIKey is GZBJUOZORBGHOE-MOSHPQCFSA-N. The full InChI is InChI=1S/C15H13F3N4O3/c1-22-10(6-7-19-22)12(24)8-13(15(16,17)18)20-21-14(25)9-4-2-3-5-11(9)23/h2-7,23H,8H2,1H3,(H,21,25)/b20-13-.
What are the key properties of 2-hydroxy-N-[(Z)-[1,1,1-trifluoro-4-(2-methylpyrazol-3-yl)-4-oxobutan-2-ylidene]amino]benzamide?
2-hydroxy-N-[(Z)-[1,1,1-trifluoro-4-(2-methylpyrazol-3-yl)-4-oxobutan-2-ylidene]amino]benzamide has a molecular weight of 354.29 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(Z)-[1,1,1-trifluoro-4-(2-methylpyrazol-3-yl)-4-oxobutan-2-ylidene]amino]benzamide is sourced from PubChem (CID 25204259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).