3-bromo-N-[(E)-[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide

C19H17BrN4O2 — CID 135419827

IUPAC3-bromo-N-[(E)-[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide
SMILESCc1ccccc1-n1[nH]c(C)c(/C=N/NC(=O)c2cccc(Br)c2)c1=O
InChIInChI=1S/C19H17BrN4O2/c1-12-6-3-4-9-17(12)24-19(26)16(13(2)23-24)11-21-22-18(25)14-7-5-8-15(20)10-14/h3-11,23H,1-2H3,(H,22,25)/b21-11+
InChIKeyVIJUMHZXDFLDEV-SRZZPIQSSA-N
MW413.28 g/mol
LogP3.31
Rot. Bonds4

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

3-bromo-N-[(E)-[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide (PubChem CID 135419827) has the molecular formula C19H17BrN4O2 and a molecular weight of 413.28 g/mol. Its IUPAC name is 3-bromo-N-[(E)-[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(E)-[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide
PubChem CID135419827
Molecular FormulaC19H17BrN4O2
Molecular Weight413.28 g/mol
Exact Mass412.05
IUPAC Name3-bromo-N-[(E)-[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide
SMILESCc1ccccc1-n1[nH]c(C)c(/C=N/NC(=O)c2cccc(Br)c2)c1=O
InChIInChI=1S/C19H17BrN4O2/c1-12-6-3-4-9-17(12)24-19(26)16(13(2)23-24)11-21-22-18(25)14-7-5-8-15(20)10-14/h3-11,23H,1-2H3,(H,22,25)/b21-11+
InChIKeyVIJUMHZXDFLDEV-SRZZPIQSSA-N
XLogP3.31
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 53.31
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

3-fluoro-N'-[(E)-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]benzohydrazide
CID 135458748
N'-[1-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)ethyl]benzohydrazide
CID 135411765
2-fluoro-N'-[(E)-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]benzohydrazide
CID 135549756
N-[(E)-(3-bromophenyl)methylideneamino]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 5338192
2-bromo-N-(2-{[2-(4-fluorobenzylidene)hydrazino]carbonyl}phenyl)benzamide
CID 5339184
4-Methyl-benzoic acid N'-[1-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-pyrazol-4-ylidene)-ethyl]-hydrazide
CID 135485016
Benzoic acid N'-[1-(4-bromo-phenyl)-3-methyl-5-oxo-1,5-dihydro-pyrazol-4-ylidenemethyl]-hydrazide
CID 135512900
N-[3-(4-Bromobenzylidenehydrazinocarbonyl)phenyl]-4-methylbenzamide
CID 9574998
N-(4-{[(2E)-2-(4-bromobenzylidene)hydrazinyl]carbonyl}phenyl)benzamide
CID 6887044
6-[5-bromo-2-[[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]amino]phenyl]-3-methylsulfanyl-2H-1,2,4-triazin-5-one
CID 135433331
3-Bromo-N-(2-(2-(4-(dimethylamino)benzylidene)hydrazino)-2-oxoethyl)benzamide
CID 9638254
3-Bromo-N'-(4-(diethylamino)benzylidene)benzohydrazide
CID 5749538

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(E)-[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide?
The IUPAC name of 3-bromo-N-[(E)-[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide (CID 135419827) is 3-bromo-N-[(E)-[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-bromo-N-[(E)-[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for 3-bromo-N-[(E)-[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide is Cc1ccccc1-n1[nH]c(C)c(/C=N/NC(=O)c2cccc(Br)c2)c1=O.
What is the InChIKey of 3-bromo-N-[(E)-[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide?
The InChIKey is VIJUMHZXDFLDEV-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H17BrN4O2/c1-12-6-3-4-9-17(12)24-19(26)16(13(2)23-24)11-21-22-18(25)14-7-5-8-15(20)10-14/h3-11,23H,1-2H3,(H,22,25)/b21-11+.
What are the key properties of 3-bromo-N-[(E)-[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide?
3-bromo-N-[(E)-[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 413.28 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(E)-[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 135419827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).