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

C19H16IN5O4 — CID 137035235

IUPACN-[(E)-1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-nitrobenzamide
SMILESC/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1c(C)[nH]n(-c2ccc(I)cc2)c1=O
InChIInChI=1S/C19H16IN5O4/c1-11(21-22-18(26)13-3-7-16(8-4-13)25(28)29)17-12(2)23-24(19(17)27)15-9-5-14(20)6-10-15/h3-10,23H,1-2H3,(H,22,26)/b21-11+
InChIKeyHPUSWKZKNKTWEP-SRZZPIQSSA-N
MW505.27 g/mol
LogP3.14
Rot. Bonds5

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

N-[(E)-1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-nitrobenzamide (PubChem CID 137035235) has the molecular formula C19H16IN5O4 and a molecular weight of 505.27 g/mol. Its IUPAC name is N-[(E)-1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-nitrobenzamide
PubChem CID137035235
Molecular FormulaC19H16IN5O4
Molecular Weight505.27 g/mol
Exact Mass505.02
IUPAC NameN-[(E)-1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-nitrobenzamide
SMILESC/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1c(C)[nH]n(-c2ccc(I)cc2)c1=O
InChIInChI=1S/C19H16IN5O4/c1-11(21-22-18(26)13-3-7-16(8-4-13)25(28)29)17-12(2)23-24(19(17)27)15-9-5-14(20)6-10-15/h3-10,23H,1-2H3,(H,22,26)/b21-11+
InChIKeyHPUSWKZKNKTWEP-SRZZPIQSSA-N
XLogP3.14
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.27
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

2-bromo-N-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 137025083
N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]-3-nitrobenzamide
CID 135411764
N-[(Z)-1-(4-iodophenyl)ethylideneamino]-4-nitrobenzamide
CID 9014822
2-hydroxy-N-[1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 136601539
4-(N-cyclopropyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 832171
N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide
CID 136636447
N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 135417025
2,4-dihydroxy-N-[(E)-1-[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 137031467
methyl 2-[4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 137025173
4-(N-cycloheptyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135727483
5-methyl-4-[(E)-C-methyl-N-pyridin-2-ylcarbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135727538
N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 136728788

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(E)-1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-nitrobenzamide (CID 137035235) is N-[(E)-1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-nitrobenzamide is C/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1c(C)[nH]n(-c2ccc(I)cc2)c1=O.
What is the InChIKey of N-[(E)-1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-nitrobenzamide?
The InChIKey is HPUSWKZKNKTWEP-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H16IN5O4/c1-11(21-22-18(26)13-3-7-16(8-4-13)25(28)29)17-12(2)23-24(19(17)27)15-9-5-14(20)6-10-15/h3-10,23H,1-2H3,(H,22,26)/b21-11+.
What are the key properties of N-[(E)-1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-nitrobenzamide?
N-[(E)-1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-nitrobenzamide has a molecular weight of 505.27 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 137035235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).