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

C16H19BrN4O3 — CID 6890412

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cccc(/C=N/NC(=O)Cn2nc(C)c(Br)c2C)c1OC
InChIInChI=1S/C16H19BrN4O3/c1-10-15(17)11(2)21(20-10)9-14(22)19-18-8-12-6-5-7-13(23-3)16(12)24-4/h5-8H,9H2,1-4H3,(H,19,22)/b18-8+
InChIKeyBZIJMYYKUMVJGR-QGMBQPNBSA-N
MW395.26 g/mol
LogP2.43
Rot. Bonds6

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

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 6890412) has the molecular formula C16H19BrN4O3 and a molecular weight of 395.26 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
PubChem CID6890412
Molecular FormulaC16H19BrN4O3
Molecular Weight395.26 g/mol
Exact Mass394.06
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cccc(/C=N/NC(=O)Cn2nc(C)c(Br)c2C)c1OC
InChIInChI=1S/C16H19BrN4O3/c1-10-15(17)11(2)21(20-10)9-14(22)19-18-8-12-6-5-7-13(23-3)16(12)24-4/h5-8H,9H2,1-4H3,(H,19,22)/b18-8+
InChIKeyBZIJMYYKUMVJGR-QGMBQPNBSA-N
XLogP2.43
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
CID 5474234
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19661509
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
CID 19659924
[4-[[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4319269
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 19659757
2-[2-[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 6229388
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]tetradecanamide
CID 51060988
2-[benzenesulfonyl(methyl)amino]-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 25162948
N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 3537436
3-bromo-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 5334858
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 5445926
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(2-methoxyphenyl)ethanone
CID 62129748

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide (CID 6890412) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide is COc1cccc(/C=N/NC(=O)Cn2nc(C)c(Br)c2C)c1OC.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is BZIJMYYKUMVJGR-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H19BrN4O3/c1-10-15(17)11(2)21(20-10)9-14(22)19-18-8-12-6-5-7-13(23-3)16(12)24-4/h5-8H,9H2,1-4H3,(H,19,22)/b18-8+.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 395.26 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6890412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).