N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide

C14H15BrN4O4 — CID 135684132

IUPACN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
SMILESCOc1cc(/C=N/NC(=O)Cc2c(C)[nH][nH]c2=O)cc(Br)c1O
InChIInChI=1S/C14H15BrN4O4/c1-7-9(14(22)19-17-7)5-12(20)18-16-6-8-3-10(15)13(21)11(4-8)23-2/h3-4,6,21H,5H2,1-2H3,(H,18,20)(H2,17,19,22)/b16-6+
InChIKeyDAJUCZRGQUBPGW-OMCISZLKSA-N
MW383.20 g/mol
LogP1.18
Rot. Bonds5

About N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide

N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide (PubChem CID 135684132) has the molecular formula C14H15BrN4O4 and a molecular weight of 383.20 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
PubChem CID135684132
Molecular FormulaC14H15BrN4O4
Molecular Weight383.20 g/mol
Exact Mass382.03
IUPAC NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
SMILESCOc1cc(/C=N/NC(=O)Cc2c(C)[nH][nH]c2=O)cc(Br)c1O
InChIInChI=1S/C14H15BrN4O4/c1-7-9(14(22)19-17-7)5-12(20)18-16-6-8-3-10(15)13(21)11(4-8)23-2/h3-4,6,21H,5H2,1-2H3,(H,18,20)(H2,17,19,22)/b16-6+
InChIKeyDAJUCZRGQUBPGW-OMCISZLKSA-N
XLogP1.18
TPSA119.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.20
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 137122722
N,N'-bis[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 4631848
N,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 135607142
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 135607037
N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 110526228
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 137168040
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135683422
ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135478861
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 1368568
2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 6069999
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]octanamide
CID 135717310
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]dodecanamide
CID 4163229

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
The IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide (CID 135684132) is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
The canonical SMILES for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide is COc1cc(/C=N/NC(=O)Cc2c(C)[nH][nH]c2=O)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
The InChIKey is DAJUCZRGQUBPGW-OMCISZLKSA-N. The full InChI is InChI=1S/C14H15BrN4O4/c1-7-9(14(22)19-17-7)5-12(20)18-16-6-8-3-10(15)13(21)11(4-8)23-2/h3-4,6,21H,5H2,1-2H3,(H,18,20)(H2,17,19,22)/b16-6+.
What are the key properties of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide has a molecular weight of 383.20 g/mol, XLogP of 1.18, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide is sourced from PubChem (CID 135684132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).