N-[(E)-[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide

C18H18N4O2 — CID 135987298

IUPACN-[(E)-[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide
SMILESC=C/C=C(\C=C)n1[nH]c(C)c(/C=N/NC(=O)c2ccccc2)c1=O
InChIInChI=1S/C18H18N4O2/c1-4-9-15(5-2)22-18(24)16(13(3)21-22)12-19-20-17(23)14-10-7-6-8-11-14/h4-12,21H,1-2H2,3H3,(H,20,23)/b15-9+,19-12+
InChIKeyDNNSBNQJGXQWGC-UUAZFVJBSA-N
MW322.37 g/mol
LogP2.46
Rot. Bonds6

About N-[(E)-[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide

N-[(E)-[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide (PubChem CID 135987298) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is N-[(E)-[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide
PubChem CID135987298
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC NameN-[(E)-[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide
SMILESC=C/C=C(\C=C)n1[nH]c(C)c(/C=N/NC(=O)c2ccccc2)c1=O
InChIInChI=1S/C18H18N4O2/c1-4-9-15(5-2)22-18(24)16(13(3)21-22)12-19-20-17(23)14-10-7-6-8-11-14/h4-12,21H,1-2H2,3H3,(H,20,23)/b15-9+,19-12+
InChIKeyDNNSBNQJGXQWGC-UUAZFVJBSA-N
XLogP2.46
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.46
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
CID 135579257
N-[(Z)-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 137302245
N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 136728788
N-[2-[(2E)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 135615624
N-[(E)-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide
CID 135432776
N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]naphthalene-1-carboxamide
CID 4124264
N-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 136854024
N-[(Z)-prop-2-enylideneamino]benzamide
CID 5356202
4-phenyl-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]benzamide
CID 6132987
N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 135417025
N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 135458236
N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 4115295

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide?
The IUPAC name of N-[(E)-[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide (CID 135987298) is N-[(E)-[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for N-[(E)-[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide is C=C/C=C(\C=C)n1[nH]c(C)c(/C=N/NC(=O)c2ccccc2)c1=O.
What is the InChIKey of N-[(E)-[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide?
The InChIKey is DNNSBNQJGXQWGC-UUAZFVJBSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-4-9-15(5-2)22-18(24)16(13(3)21-22)12-19-20-17(23)14-10-7-6-8-11-14/h4-12,21H,1-2H2,3H3,(H,20,23)/b15-9+,19-12+.
What are the key properties of N-[(E)-[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide?
N-[(E)-[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 322.37 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 135987298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).