4-methyl-N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide

C20H20N4O2 — CID 135485016

IUPAC4-methyl-N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(C)cc1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C20H20N4O2/c1-13-9-11-16(12-10-13)19(25)22-21-14(2)18-15(3)23-24(20(18)26)17-7-5-4-6-8-17/h4-12,23H,1-3H3,(H,22,25)/b21-14+
InChIKeyKEZLIZNJVPFISN-KGENOOAVSA-N
MW348.41 g/mol
LogP2.94
Rot. Bonds4

About 4-methyl-N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide

4-methyl-N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide (PubChem CID 135485016) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-methyl-N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
PubChem CID135485016
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name4-methyl-N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(C)cc1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C20H20N4O2/c1-13-9-11-16(12-10-13)19(25)22-21-14(2)18-15(3)23-24(20(18)26)17-7-5-4-6-8-17/h4-12,23H,1-3H3,(H,22,25)/b21-14+
InChIKeyKEZLIZNJVPFISN-KGENOOAVSA-N
XLogP2.94
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-methyl-N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide?
The IUPAC name of 4-methyl-N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide (CID 135485016) is 4-methyl-N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide.
What is the SMILES notation for 4-methyl-N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide?
The canonical SMILES for 4-methyl-N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide is C/C(=N\NC(=O)c1ccc(C)cc1)c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 4-methyl-N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide?
The InChIKey is KEZLIZNJVPFISN-KGENOOAVSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-13-9-11-16(12-10-13)19(25)22-21-14(2)18-15(3)23-24(20(18)26)17-7-5-4-6-8-17/h4-12,23H,1-3H3,(H,22,25)/b21-14+.
What are the key properties of 4-methyl-N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide?
4-methyl-N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide has a molecular weight of 348.41 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide is sourced from PubChem (CID 135485016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).