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

C21H21BrN4O2 — CID 137025129

IUPAC2-bromo-N-[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
SMILESCCCc1[nH]n(-c2ccccc2)c(=O)c1C(C)=NNC(=O)c1ccccc1Br
InChIInChI=1S/C21H21BrN4O2/c1-3-9-18-19(21(28)26(25-18)15-10-5-4-6-11-15)14(2)23-24-20(27)16-12-7-8-13-17(16)22/h4-8,10-13,25H,3,9H2,1-2H3,(H,24,27)
InChIKeyRGSRGBLRFZDGOD-UHFFFAOYSA-N
MW441.33 g/mol
LogP4.03
Rot. Bonds6

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

2-bromo-N-[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]benzamide (PubChem CID 137025129) has the molecular formula C21H21BrN4O2 and a molecular weight of 441.33 g/mol. Its IUPAC name is 2-bromo-N-[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
PubChem CID137025129
Molecular FormulaC21H21BrN4O2
Molecular Weight441.33 g/mol
Exact Mass440.08
IUPAC Name2-bromo-N-[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
SMILESCCCc1[nH]n(-c2ccccc2)c(=O)c1C(C)=NNC(=O)c1ccccc1Br
InChIInChI=1S/C21H21BrN4O2/c1-3-9-18-19(21(28)26(25-18)15-10-5-4-6-11-15)14(2)23-24-20(27)16-12-7-8-13-17(16)22/h4-8,10-13,25H,3,9H2,1-2H3,(H,24,27)
InChIKeyRGSRGBLRFZDGOD-UHFFFAOYSA-N
XLogP4.03
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 54.03
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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Related Compounds

2-bromo-N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 135687637
2-bromo-N-[(E)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
CID 135687862
N-[(E)-1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]pyridine-4-carboxamide
CID 135727924
N-[(E)-1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]thiophene-2-carboxamide
CID 135727912
N-[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]pyridine-3-carboxamide
CID 137025164
2-bromo-N-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 137025083
4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one
CID 135414902
N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-3,5-dimethoxybenzamide
CID 135727908
4-(N-cyclopentyl-C-methylcarbonimidoyl)-2-phenyl-5-propyl-1H-pyrazol-3-one
CID 135727806
2-[[(Z)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]carbamoyl]phenolate
CID 136882805
3-bromo-N-[(Z)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
CID 135648521
N-[(E)-1-[2-(4-nitrophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide
CID 135727919

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]benzamide (CID 137025129) is 2-bromo-N-[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]benzamide is CCCc1[nH]n(-c2ccccc2)c(=O)c1C(C)=NNC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]benzamide?
The InChIKey is RGSRGBLRFZDGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O2/c1-3-9-18-19(21(28)26(25-18)15-10-5-4-6-11-15)14(2)23-24-20(27)16-12-7-8-13-17(16)22/h4-8,10-13,25H,3,9H2,1-2H3,(H,24,27).
What are the key properties of 2-bromo-N-[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]benzamide?
2-bromo-N-[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]benzamide has a molecular weight of 441.33 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]benzamide is sourced from PubChem (CID 137025129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).