2-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]butanamide

C11H18BrN3O — CID 112668671

IUPAC2-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]butanamide
SMILESCCc1nn(C)cc1CNC(=O)C(Br)CC
InChIInChI=1S/C11H18BrN3O/c1-4-9(12)11(16)13-6-8-7-15(3)14-10(8)5-2/h7,9H,4-6H2,1-3H3,(H,13,16)
InChIKeyQOXXZTFRCOSGGB-UHFFFAOYSA-N
MW288.19 g/mol
LogP1.77
Rot. Bonds5

About 2-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]butanamide

2-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]butanamide (PubChem CID 112668671) has the molecular formula C11H18BrN3O and a molecular weight of 288.19 g/mol. Its IUPAC name is 2-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]butanamide.

Molecular Properties

Compound Name2-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]butanamide
PubChem CID112668671
Molecular FormulaC11H18BrN3O
Molecular Weight288.19 g/mol
Exact Mass287.06
IUPAC Name2-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]butanamide
SMILESCCc1nn(C)cc1CNC(=O)C(Br)CC
InChIInChI=1S/C11H18BrN3O/c1-4-9(12)11(16)13-6-8-7-15(3)14-10(8)5-2/h7,9H,4-6H2,1-3H3,(H,13,16)
InChIKeyQOXXZTFRCOSGGB-UHFFFAOYSA-N
XLogP1.77
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]butanamide
CID 112668685
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide
CID 103955907
3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,1-dimethylurea
CID 115887051
2-(aminomethyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4,4-dimethylpentanamide
CID 107472643
(3Z)-3-amino-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-hydroxyimino-2-methylpropanamide
CID 112671821
2-amino-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-thiophen-2-ylacetamide
CID 112669206
2-(butan-2-ylamino)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]acetamide
CID 112669166
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-hydroxy-2-methylpropanamide
CID 103430361
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
CID 115991428
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(methylamino)acetamide;hydrochloride
CID 120705685
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methylpiperidine-4-carboxamide
CID 112669209
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N-pentan-3-ylpropanamide
CID 115886870

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]butanamide?
The IUPAC name of 2-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]butanamide (CID 112668671) is 2-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]butanamide.
What is the SMILES notation for 2-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]butanamide?
The canonical SMILES for 2-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]butanamide is CCc1nn(C)cc1CNC(=O)C(Br)CC.
What is the InChIKey of 2-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]butanamide?
The InChIKey is QOXXZTFRCOSGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O/c1-4-9(12)11(16)13-6-8-7-15(3)14-10(8)5-2/h7,9H,4-6H2,1-3H3,(H,13,16).
What are the key properties of 2-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]butanamide?
2-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]butanamide has a molecular weight of 288.19 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]butanamide is sourced from PubChem (CID 112668671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).