2-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid

C14H14BrN3O3 — CID 135628596

IUPAC2-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid
SMILESCc1cc(-n2[nH]c(C)c(/C=N/CC(=O)O)c2=O)ccc1Br
InChIInChI=1S/C14H14BrN3O3/c1-8-5-10(3-4-12(8)15)18-14(21)11(9(2)17-18)6-16-7-13(19)20/h3-6,17H,7H2,1-2H3,(H,19,20)/b16-6+
InChIKeyZYGMXAIGXSUDNE-OMCISZLKSA-N
MW352.19 g/mol
LogP2.05
Rot. Bonds4

About 2-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid

2-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid (PubChem CID 135628596) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is 2-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid
PubChem CID135628596
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Name2-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid
SMILESCc1cc(-n2[nH]c(C)c(/C=N/CC(=O)O)c2=O)ccc1Br
InChIInChI=1S/C14H14BrN3O3/c1-8-5-10(3-4-12(8)15)18-14(21)11(9(2)17-18)6-16-7-13(19)20/h3-6,17H,7H2,1-2H3,(H,19,20)/b16-6+
InChIKeyZYGMXAIGXSUDNE-OMCISZLKSA-N
XLogP2.05
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid?
The IUPAC name of 2-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid (CID 135628596) is 2-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid.
What is the SMILES notation for 2-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid?
The canonical SMILES for 2-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid is Cc1cc(-n2[nH]c(C)c(/C=N/CC(=O)O)c2=O)ccc1Br.
What is the InChIKey of 2-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid?
The InChIKey is ZYGMXAIGXSUDNE-OMCISZLKSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-8-5-10(3-4-12(8)15)18-14(21)11(9(2)17-18)6-16-7-13(19)20/h3-6,17H,7H2,1-2H3,(H,19,20)/b16-6+.
What are the key properties of 2-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid?
2-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid has a molecular weight of 352.19 g/mol, XLogP of 2.05, 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-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid is sourced from PubChem (CID 135628596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).