2-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid

C20H18BrN3O3 — CID 135628591

IUPAC2-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid
SMILESCc1[nH]n(-c2ccc(Br)c(C)c2C)c(=O)c1/C=N/c1ccccc1C(=O)O
InChIInChI=1S/C20H18BrN3O3/c1-11-12(2)18(9-8-16(11)21)24-19(25)15(13(3)23-24)10-22-17-7-5-4-6-14(17)20(26)27/h4-10,23H,1-3H3,(H,26,27)/b22-10+
InChIKeyAENPPSGQHGFOIC-LSHDLFTRSA-N
MW428.29 g/mol
LogP4.30
Rot. Bonds4

About 2-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid

2-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid (PubChem CID 135628591) has the molecular formula C20H18BrN3O3 and a molecular weight of 428.29 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid
PubChem CID135628591
Molecular FormulaC20H18BrN3O3
Molecular Weight428.29 g/mol
Exact Mass427.05
IUPAC Name2-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid
SMILESCc1[nH]n(-c2ccc(Br)c(C)c2C)c(=O)c1/C=N/c1ccccc1C(=O)O
InChIInChI=1S/C20H18BrN3O3/c1-11-12(2)18(9-8-16(11)21)24-19(25)15(13(3)23-24)10-22-17-7-5-4-6-14(17)20(26)27/h4-10,23H,1-3H3,(H,26,27)/b22-10+
InChIKeyAENPPSGQHGFOIC-LSHDLFTRSA-N
XLogP4.30
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(naphthalen-1-yliminomethyl)-1H-pyrazol-3-one
CID 137070337
2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(propan-2-yliminomethyl)-1H-pyrazol-3-one
CID 137073294
5-bromo-6-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-diethylbenzimidazol-2-one
CID 137074885
(1E)-1-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2-ethylphenyl)urea
CID 135644349
3-chloro-2-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 170524788
2-(4-bromo-2,3-dimethylphenyl)-4-[(3,4-dimethyl-5-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 137070085
2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-phenylbenzoic acid
CID 170525097
4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170525094
1-(2-bromo-4,5-dimethylphenyl)-3-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]urea
CID 137069991
2-(4-bromo-2-methylphenyl)-4-[(2,3-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 137070669
2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170524683
4-[(2-bromo-4-methylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3112351

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid?
The IUPAC name of 2-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid (CID 135628591) is 2-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid.
What is the SMILES notation for 2-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid?
The canonical SMILES for 2-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid is Cc1[nH]n(-c2ccc(Br)c(C)c2C)c(=O)c1/C=N/c1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid?
The InChIKey is AENPPSGQHGFOIC-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H18BrN3O3/c1-11-12(2)18(9-8-16(11)21)24-19(25)15(13(3)23-24)10-22-17-7-5-4-6-14(17)20(26)27/h4-10,23H,1-3H3,(H,26,27)/b22-10+.
What are the key properties of 2-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid?
2-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid has a molecular weight of 428.29 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid is sourced from PubChem (CID 135628591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).