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

C19H17N5O4 — CID 135411764

IUPACN-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]-3-nitrobenzamide
SMILESC/C(=N\NC(=O)c1cccc([N+](=O)[O-])c1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C19H17N5O4/c1-12(20-21-18(25)14-7-6-10-16(11-14)24(27)28)17-13(2)22-23(19(17)26)15-8-4-3-5-9-15/h3-11,22H,1-2H3,(H,21,25)/b20-12+
InChIKeyVWLKBIVZMNDRRH-UDWIEESQSA-N
MW379.38 g/mol
LogP2.54
Rot. Bonds5

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

N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]-3-nitrobenzamide (PubChem CID 135411764) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]-3-nitrobenzamide
PubChem CID135411764
Molecular FormulaC19H17N5O4
Molecular Weight379.38 g/mol
Exact Mass379.13
IUPAC NameN-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]-3-nitrobenzamide
SMILESC/C(=N\NC(=O)c1cccc([N+](=O)[O-])c1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C19H17N5O4/c1-12(20-21-18(25)14-7-6-10-16(11-14)24(27)28)17-13(2)22-23(19(17)26)15-8-4-3-5-9-15/h3-11,22H,1-2H3,(H,21,25)/b20-12+
InChIKeyVWLKBIVZMNDRRH-UDWIEESQSA-N
XLogP2.54
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[(Z)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
CID 135648521
2,4-dihydroxy-N-[(E)-1-[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 137031467
N-[(E)-1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-nitrobenzamide
CID 137035235
2-bromo-N-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 137025083
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
3-amino-N-[(E)-1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 137158426
3-nitro-N-[1-(4-phenylphenyl)ethylideneamino]benzamide
CID 1070769
N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 135458236
N-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 4913811
N-[1-(4-fluorophenyl)ethylideneamino]-3-nitrobenzamide
CID 3353114
N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 3472309
N-[1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-hydroxybenzamide
CID 136610246

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]-3-nitrobenzamide (CID 135411764) is N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]-3-nitrobenzamide is C/C(=N\NC(=O)c1cccc([N+](=O)[O-])c1)c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]-3-nitrobenzamide?
The InChIKey is VWLKBIVZMNDRRH-UDWIEESQSA-N. The full InChI is InChI=1S/C19H17N5O4/c1-12(20-21-18(25)14-7-6-10-16(11-14)24(27)28)17-13(2)22-23(19(17)26)15-8-4-3-5-9-15/h3-11,22H,1-2H3,(H,21,25)/b20-12+.
What are the key properties of N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]-3-nitrobenzamide?
N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]-3-nitrobenzamide has a molecular weight of 379.38 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 135411764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).