4-bromo-N-[2-oxo-2-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]ethyl]benzamide

C19H16BrN5O3 — CID 35945015

IUPAC4-bromo-N-[2-oxo-2-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]ethyl]benzamide
SMILESO=C(CNC(=O)c1ccc(Br)cc1)NNC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H16BrN5O3/c20-14-8-6-13(7-9-14)18(27)21-11-17(26)24-25-19(28)16-10-15(22-23-16)12-4-2-1-3-5-12/h1-10H,11H2,(H,21,27)(H,22,23)(H,24,26)(H,25,28)
InChIKeyXBMOKPZBSQKAFW-UHFFFAOYSA-N
MW442.27 g/mol
LogP2.03
Rot. Bonds5

About 4-bromo-N-[2-oxo-2-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]ethyl]benzamide

4-bromo-N-[2-oxo-2-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]ethyl]benzamide (PubChem CID 35945015) has the molecular formula C19H16BrN5O3 and a molecular weight of 442.27 g/mol. Its IUPAC name is 4-bromo-N-[2-oxo-2-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-oxo-2-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]ethyl]benzamide
PubChem CID35945015
Molecular FormulaC19H16BrN5O3
Molecular Weight442.27 g/mol
Exact Mass441.04
IUPAC Name4-bromo-N-[2-oxo-2-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]ethyl]benzamide
SMILESO=C(CNC(=O)c1ccc(Br)cc1)NNC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H16BrN5O3/c20-14-8-6-13(7-9-14)18(27)21-11-17(26)24-25-19(28)16-10-15(22-23-16)12-4-2-1-3-5-12/h1-10H,11H2,(H,21,27)(H,22,23)(H,24,26)(H,25,28)
InChIKeyXBMOKPZBSQKAFW-UHFFFAOYSA-N
XLogP2.03
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.27
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-N'-propanoyl-1H-pyrazole-5-carbohydrazide
CID 2677236
2-(1-adamantyl)-N-[2-oxo-2-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]ethyl]acetamide
CID 27689352
N'-(2-bromobenzoyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 27672307
3-phenyl-N'-[3-(pyrimidin-2-ylamino)propanoyl]-1H-pyrazole-5-carbohydrazide
CID 55791873
N'-(3-methylsulfanylpropanoyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 18164415
N'-[2-(2-fluorophenoxy)acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 24502827
methyl 2-[[3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]benzoyl]amino]acetate
CID 55848355
N'-(2,2-diphenylacetyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 4787905
4-bromo-N-[2-oxo-2-[2-(pyridine-3-carbonyl)hydrazinyl]ethyl]benzamide
CID 35151089
N'-(2-hydroxybenzoyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 27698464
N'-(2-naphthalen-2-yloxyacetyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 40591056
N'-[2-(2,6-dimethylphenoxy)acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 8889318

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-oxo-2-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-oxo-2-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]ethyl]benzamide (CID 35945015) is 4-bromo-N-[2-oxo-2-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-oxo-2-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-oxo-2-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]ethyl]benzamide is O=C(CNC(=O)c1ccc(Br)cc1)NNC(=O)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of 4-bromo-N-[2-oxo-2-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]ethyl]benzamide?
The InChIKey is XBMOKPZBSQKAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O3/c20-14-8-6-13(7-9-14)18(27)21-11-17(26)24-25-19(28)16-10-15(22-23-16)12-4-2-1-3-5-12/h1-10H,11H2,(H,21,27)(H,22,23)(H,24,26)(H,25,28).
What are the key properties of 4-bromo-N-[2-oxo-2-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]ethyl]benzamide?
4-bromo-N-[2-oxo-2-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]ethyl]benzamide has a molecular weight of 442.27 g/mol, XLogP of 2.03, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-oxo-2-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]ethyl]benzamide is sourced from PubChem (CID 35945015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).