2-bromo-N-(2-pyrazol-1-ylethyl)butanamide

C9H14BrN3O — CID 62855459

IUPAC2-bromo-N-(2-pyrazol-1-ylethyl)butanamide
SMILESCCC(Br)C(=O)NCCn1cccn1
InChIInChI=1S/C9H14BrN3O/c1-2-8(10)9(14)11-5-7-13-6-3-4-12-13/h3-4,6,8H,2,5,7H2,1H3,(H,11,14)
InChIKeyBVXWQEUCUOBUEQ-UHFFFAOYSA-N
MW260.13 g/mol
LogP1.17
Rot. Bonds5

About 2-bromo-N-(2-pyrazol-1-ylethyl)butanamide

2-bromo-N-(2-pyrazol-1-ylethyl)butanamide (PubChem CID 62855459) has the molecular formula C9H14BrN3O and a molecular weight of 260.13 g/mol. Its IUPAC name is 2-bromo-N-(2-pyrazol-1-ylethyl)butanamide.

Molecular Properties

Compound Name2-bromo-N-(2-pyrazol-1-ylethyl)butanamide
PubChem CID62855459
Molecular FormulaC9H14BrN3O
Molecular Weight260.13 g/mol
Exact Mass259.03
IUPAC Name2-bromo-N-(2-pyrazol-1-ylethyl)butanamide
SMILESCCC(Br)C(=O)NCCn1cccn1
InChIInChI=1S/C9H14BrN3O/c1-2-8(10)9(14)11-5-7-13-6-3-4-12-13/h3-4,6,8H,2,5,7H2,1H3,(H,11,14)
InChIKeyBVXWQEUCUOBUEQ-UHFFFAOYSA-N
XLogP1.17
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-N-(2-pyrazol-1-ylethyl)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

(2S)-2-amino-3-methyl-N-(2-pyrazol-1-ylethyl)pentanamide
CID 61460950
2-bromo-N-(1-pyrazol-1-ylpropan-2-yl)butanamide
CID 62854654
1-methyl-3-(2-pyrazol-1-ylethyl)urea
CID 23548396
2,2-diphenyl-N-(2-pyrazol-1-ylethyl)acetamide
CID 110716549
1,1-diethyl-3-(2-pyrazol-1-ylethyl)urea
CID 115629319
2-bromo-N-[(2-pyrazol-1-ylphenyl)methyl]butanamide
CID 62854534
(2R)-2,4-diamino-4-imino-N-(2-pyrazol-1-ylethyl)butanamide
CID 166884819
4-oxo-4-(2-pyrazol-1-ylethylamino)butanoic acid
CID 61460027
2-(2-pyrazol-1-ylethylcarbamoylamino)acetic acid
CID 61461230
N-pentyl-2-(2-pyrazol-1-ylethylamino)propanamide
CID 54951591
2-methyl-3-pyrazol-1-yl-N-(3-pyrazol-1-ylpropyl)propanamide
CID 131920894
4-amino-5-propan-2-yl-N-(2-pyrazol-1-ylethyl)-1H-pyrazole-3-carboxamide
CID 62077584

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-pyrazol-1-ylethyl)butanamide?
The IUPAC name of 2-bromo-N-(2-pyrazol-1-ylethyl)butanamide (CID 62855459) is 2-bromo-N-(2-pyrazol-1-ylethyl)butanamide.
What is the SMILES notation for 2-bromo-N-(2-pyrazol-1-ylethyl)butanamide?
The canonical SMILES for 2-bromo-N-(2-pyrazol-1-ylethyl)butanamide is CCC(Br)C(=O)NCCn1cccn1.
What is the InChIKey of 2-bromo-N-(2-pyrazol-1-ylethyl)butanamide?
The InChIKey is BVXWQEUCUOBUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O/c1-2-8(10)9(14)11-5-7-13-6-3-4-12-13/h3-4,6,8H,2,5,7H2,1H3,(H,11,14).
What are the key properties of 2-bromo-N-(2-pyrazol-1-ylethyl)butanamide?
2-bromo-N-(2-pyrazol-1-ylethyl)butanamide has a molecular weight of 260.13 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-pyrazol-1-ylethyl)butanamide is sourced from PubChem (CID 62855459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).