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

C14H14BrN5O4 — CID 3397581

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCc1nn(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2O)c(C)c1Br
InChIInChI=1S/C14H14BrN5O4/c1-8-14(15)9(2)19(18-8)7-13(22)17-16-6-10-5-11(20(23)24)3-4-12(10)21/h3-6,21H,7H2,1-2H3,(H,17,22)
InChIKeyJXDCUXGNKJYNHR-UHFFFAOYSA-N
MW396.20 g/mol
LogP2.03
Rot. Bonds5

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

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 3397581) has the molecular formula C14H14BrN5O4 and a molecular weight of 396.20 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID3397581
Molecular FormulaC14H14BrN5O4
Molecular Weight396.20 g/mol
Exact Mass395.02
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCc1nn(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2O)c(C)c1Br
InChIInChI=1S/C14H14BrN5O4/c1-8-14(15)9(2)19(18-8)7-13(22)17-16-6-10-5-11(20(23)24)3-4-12(10)21/h3-6,21H,7H2,1-2H3,(H,17,22)
InChIKeyJXDCUXGNKJYNHR-UHFFFAOYSA-N
XLogP2.03
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.20
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide (CID 3397581) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide is Cc1nn(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2O)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is JXDCUXGNKJYNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5O4/c1-8-14(15)9(2)19(18-8)7-13(22)17-16-6-10-5-11(20(23)24)3-4-12(10)21/h3-6,21H,7H2,1-2H3,(H,17,22).
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 396.20 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 3397581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).