2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]butanamide

C10H16BrN3O — CID 112668685

IUPAC2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]butanamide
SMILESCCC(Br)C(=O)NCc1cn(C)nc1C
InChIInChI=1S/C10H16BrN3O/c1-4-9(11)10(15)12-5-8-6-14(3)13-7(8)2/h6,9H,4-5H2,1-3H3,(H,12,15)
InChIKeyWIKNIWXLUXYGDO-UHFFFAOYSA-N
MW274.16 g/mol
LogP1.52
Rot. Bonds4

About 2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]butanamide

2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]butanamide (PubChem CID 112668685) has the molecular formula C10H16BrN3O and a molecular weight of 274.16 g/mol. Its IUPAC name is 2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]butanamide.

Molecular Properties

Compound Name2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]butanamide
PubChem CID112668685
Molecular FormulaC10H16BrN3O
Molecular Weight274.16 g/mol
Exact Mass273.05
IUPAC Name2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]butanamide
SMILESCCC(Br)C(=O)NCc1cn(C)nc1C
InChIInChI=1S/C10H16BrN3O/c1-4-9(11)10(15)12-5-8-6-14(3)13-7(8)2/h6,9H,4-5H2,1-3H3,(H,12,15)
InChIKeyWIKNIWXLUXYGDO-UHFFFAOYSA-N
XLogP1.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]butanamide
CID 112668671
2-(aminomethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]butanamide
CID 112668706
N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide;ethane
CID 142558548
2-(4-chloro-3-methylpyrazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]propanamide
CID 19533950
3-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-hydroxyimino-2-methylpropanamide
CID 113358295
2-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-phenylacetamide
CID 112669565
N-[(1,3-dimethylpyrazol-4-yl)methyl]pentanamide
CID 42352342
2-(2-aminophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide
CID 112668170
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-phenylacetamide
CID 19288393
ethyl 2-[(1,3-dimethylpyrazol-4-yl)methylamino]acetate
CID 83088889
3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpropanoic acid
CID 112671638
3-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 112669931

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]butanamide?
The IUPAC name of 2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]butanamide (CID 112668685) is 2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]butanamide.
What is the SMILES notation for 2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]butanamide?
The canonical SMILES for 2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]butanamide is CCC(Br)C(=O)NCc1cn(C)nc1C.
What is the InChIKey of 2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]butanamide?
The InChIKey is WIKNIWXLUXYGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O/c1-4-9(11)10(15)12-5-8-6-14(3)13-7(8)2/h6,9H,4-5H2,1-3H3,(H,12,15).
What are the key properties of 2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]butanamide?
2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]butanamide has a molecular weight of 274.16 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]butanamide is sourced from PubChem (CID 112668685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).