N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide

C14H15BrN4O2 — CID 135688704

IUPACN-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide
SMILESCc1cc(C)n(CC(=O)N/N=C/c2ccc(O)c(Br)c2)n1
InChIInChI=1S/C14H15BrN4O2/c1-9-5-10(2)19(18-9)8-14(21)17-16-7-11-3-4-13(20)12(15)6-11/h3-7,20H,8H2,1-2H3,(H,17,21)/b16-7+
InChIKeyMJOGHADXXRMQKC-FRKPEAEDSA-N
MW351.20 g/mol
LogP2.12
Rot. Bonds4

About N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide

N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide (PubChem CID 135688704) has the molecular formula C14H15BrN4O2 and a molecular weight of 351.20 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide
PubChem CID135688704
Molecular FormulaC14H15BrN4O2
Molecular Weight351.20 g/mol
Exact Mass350.04
IUPAC NameN-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide
SMILESCc1cc(C)n(CC(=O)N/N=C/c2ccc(O)c(Br)c2)n1
InChIInChI=1S/C14H15BrN4O2/c1-9-5-10(2)19(18-9)8-14(21)17-16-7-11-3-4-13(20)12(15)6-11/h3-7,20H,8H2,1-2H3,(H,17,21)/b16-7+
InChIKeyMJOGHADXXRMQKC-FRKPEAEDSA-N
XLogP2.12
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.12
H-Bond Donors ≤ 52
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

2-(3,5-dimethylpyrazol-1-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136663517
N-[(E)-(3-bromophenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 6887625
2-(3,5-dimethylpyrazol-1-yl)-N-[(3-hydroxyphenyl)methylideneamino]acetamide
CID 745941
2-(3,5-dimethylpyrazol-1-yl)-N-[(4-ethoxy-3-hydroxyphenyl)methylideneamino]acetamide
CID 3418713
2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 6889379
2-(3,5-dimethylpyrazol-1-yl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 5400153
methyl 4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinylidene]methyl]benzoate
CID 46804575
N-[(E)-(2-chlorophenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 6886093
N-[(2,4-dichlorophenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 937151
N'-[(3-bromo-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
CID 3300932
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 135582558
N'-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 135716444

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The IUPAC name of N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide (CID 135688704) is N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide is Cc1cc(C)n(CC(=O)N/N=C/c2ccc(O)c(Br)c2)n1.
What is the InChIKey of N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The InChIKey is MJOGHADXXRMQKC-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H15BrN4O2/c1-9-5-10(2)19(18-9)8-14(21)17-16-7-11-3-4-13(20)12(15)6-11/h3-7,20H,8H2,1-2H3,(H,17,21)/b16-7+.
What are the key properties of N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide has a molecular weight of 351.20 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide is sourced from PubChem (CID 135688704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).