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

C19H16BrN5O4 — CID 137025083

IUPAC2-bromo-N-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
SMILESCC(=NNC(=O)c1ccccc1Br)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C19H16BrN5O4/c1-11(21-22-18(26)15-5-3-4-6-16(15)20)17-12(2)23-24(19(17)27)13-7-9-14(10-8-13)25(28)29/h3-10,23H,1-2H3,(H,22,26)
InChIKeyNWAZWODTCUQAJY-UHFFFAOYSA-N
MW458.27 g/mol
LogP3.30
Rot. Bonds5

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

2-bromo-N-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide (PubChem CID 137025083) has the molecular formula C19H16BrN5O4 and a molecular weight of 458.27 g/mol. Its IUPAC name is 2-bromo-N-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
PubChem CID137025083
Molecular FormulaC19H16BrN5O4
Molecular Weight458.27 g/mol
Exact Mass457.04
IUPAC Name2-bromo-N-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
SMILESCC(=NNC(=O)c1ccccc1Br)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C19H16BrN5O4/c1-11(21-22-18(26)15-5-3-4-6-16(15)20)17-12(2)23-24(19(17)27)13-7-9-14(10-8-13)25(28)29/h3-10,23H,1-2H3,(H,22,26)
InChIKeyNWAZWODTCUQAJY-UHFFFAOYSA-N
XLogP3.30
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.27
LogP ≤ 53.30
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

N-[(E)-1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-nitrobenzamide
CID 137035235
N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]-3-nitrobenzamide
CID 135411764
2-hydroxy-N-[1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 136601539
2-bromo-N-[(E)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
CID 135687862
2-bromo-N-[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
CID 137025129
2-bromo-N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 135687637
2,4-dihydroxy-N-[(E)-1-[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 137031467
4-(N-cyclopropyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 832171
3-bromo-N-[(Z)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
CID 135648521
5-methyl-4-[(E)-C-methyl-N-pyridin-2-ylcarbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135727538
4-[N-(3,3-diphenylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135727532
4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135644464

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide (CID 137025083) is 2-bromo-N-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide is CC(=NNC(=O)c1ccccc1Br)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of 2-bromo-N-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide?
The InChIKey is NWAZWODTCUQAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O4/c1-11(21-22-18(26)15-5-3-4-6-16(15)20)17-12(2)23-24(19(17)27)13-7-9-14(10-8-13)25(28)29/h3-10,23H,1-2H3,(H,22,26).
What are the key properties of 2-bromo-N-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide?
2-bromo-N-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide has a molecular weight of 458.27 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide is sourced from PubChem (CID 137025083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).