5-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]isoindole-1,3-dione

C19H13BrN4O3 — CID 5191845

IUPAC5-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]isoindole-1,3-dione
SMILESCc1[nH]n(-c2ccc(Br)cc2)c(=O)c1/C=N/c1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C19H13BrN4O3/c1-10-16(19(27)24(23-10)13-5-2-11(20)3-6-13)9-21-12-4-7-14-15(8-12)18(26)22-17(14)25/h2-9,23H,1H3,(H,22,25,26)/b21-9+
InChIKeyYATNGGGXFJWJFF-ZVBGSRNCSA-N
MW425.24 g/mol
LogP2.87
Rot. Bonds3

About 5-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]isoindole-1,3-dione

5-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]isoindole-1,3-dione (PubChem CID 5191845) has the molecular formula C19H13BrN4O3 and a molecular weight of 425.24 g/mol. Its IUPAC name is 5-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]isoindole-1,3-dione
PubChem CID5191845
Molecular FormulaC19H13BrN4O3
Molecular Weight425.24 g/mol
Exact Mass424.02
IUPAC Name5-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]isoindole-1,3-dione
SMILESCc1[nH]n(-c2ccc(Br)cc2)c(=O)c1/C=N/c1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C19H13BrN4O3/c1-10-16(19(27)24(23-10)13-5-2-11(20)3-6-13)9-21-12-4-7-14-15(8-12)18(26)22-17(14)25/h2-9,23H,1H3,(H,22,25,26)/b21-9+
InChIKeyYATNGGGXFJWJFF-ZVBGSRNCSA-N
XLogP2.87
TPSA96.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.24
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3969592
2-(4-bromo-3-methylphenyl)-4-[(4-bromophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 137073858
[4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
CID 135628409
3-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
CID 135699745
2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135635182
4-[(4-fluorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 711577
5-bromo-6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethylbenzimidazol-2-one
CID 137074703
6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methylbenzo[de]isoquinoline-1,3-dione
CID 3099949
2-(4-bromophenyl)-5-methyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]-1H-pyrazol-3-one
CID 135432704
N-(4-bromophenyl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 4091942
2-(4-bromophenyl)-4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135628530
4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
CID 137074890

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]isoindole-1,3-dione?
The IUPAC name of 5-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]isoindole-1,3-dione (CID 5191845) is 5-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]isoindole-1,3-dione.
What is the SMILES notation for 5-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]isoindole-1,3-dione?
The canonical SMILES for 5-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]isoindole-1,3-dione is Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1/C=N/c1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of 5-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]isoindole-1,3-dione?
The InChIKey is YATNGGGXFJWJFF-ZVBGSRNCSA-N. The full InChI is InChI=1S/C19H13BrN4O3/c1-10-16(19(27)24(23-10)13-5-2-11(20)3-6-13)9-21-12-4-7-14-15(8-12)18(26)22-17(14)25/h2-9,23H,1H3,(H,22,25,26)/b21-9+.
What are the key properties of 5-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]isoindole-1,3-dione?
5-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]isoindole-1,3-dione has a molecular weight of 425.24 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]isoindole-1,3-dione is sourced from PubChem (CID 5191845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).