2-bromo-3-methyl-N-(1-methylpyrazol-3-yl)butanamide

C9H14BrN3O — CID 60810457

IUPAC2-bromo-3-methyl-N-(1-methylpyrazol-3-yl)butanamide
SMILESCC(C)C(Br)C(=O)Nc1ccn(C)n1
InChIInChI=1S/C9H14BrN3O/c1-6(2)8(10)9(14)11-7-4-5-13(3)12-7/h4-6,8H,1-3H3,(H,11,12,14)
InChIKeyAVFYRUWIEGIXLG-UHFFFAOYSA-N
MW260.13 g/mol
LogP1.78
Rot. Bonds3

About 2-bromo-3-methyl-N-(1-methylpyrazol-3-yl)butanamide

2-bromo-3-methyl-N-(1-methylpyrazol-3-yl)butanamide (PubChem CID 60810457) has the molecular formula C9H14BrN3O and a molecular weight of 260.13 g/mol. Its IUPAC name is 2-bromo-3-methyl-N-(1-methylpyrazol-3-yl)butanamide.

Molecular Properties

Compound Name2-bromo-3-methyl-N-(1-methylpyrazol-3-yl)butanamide
PubChem CID60810457
Molecular FormulaC9H14BrN3O
Molecular Weight260.13 g/mol
Exact Mass259.03
IUPAC Name2-bromo-3-methyl-N-(1-methylpyrazol-3-yl)butanamide
SMILESCC(C)C(Br)C(=O)Nc1ccn(C)n1
InChIInChI=1S/C9H14BrN3O/c1-6(2)8(10)9(14)11-7-4-5-13(3)12-7/h4-6,8H,1-3H3,(H,11,12,14)
InChIKeyAVFYRUWIEGIXLG-UHFFFAOYSA-N
XLogP1.78
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-N-(1-methylpyrazol-3-yl)butanamide?
The IUPAC name of 2-bromo-3-methyl-N-(1-methylpyrazol-3-yl)butanamide (CID 60810457) is 2-bromo-3-methyl-N-(1-methylpyrazol-3-yl)butanamide.
What is the SMILES notation for 2-bromo-3-methyl-N-(1-methylpyrazol-3-yl)butanamide?
The canonical SMILES for 2-bromo-3-methyl-N-(1-methylpyrazol-3-yl)butanamide is CC(C)C(Br)C(=O)Nc1ccn(C)n1.
What is the InChIKey of 2-bromo-3-methyl-N-(1-methylpyrazol-3-yl)butanamide?
The InChIKey is AVFYRUWIEGIXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O/c1-6(2)8(10)9(14)11-7-4-5-13(3)12-7/h4-6,8H,1-3H3,(H,11,12,14).
What are the key properties of 2-bromo-3-methyl-N-(1-methylpyrazol-3-yl)butanamide?
2-bromo-3-methyl-N-(1-methylpyrazol-3-yl)butanamide has a molecular weight of 260.13 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-N-(1-methylpyrazol-3-yl)butanamide is sourced from PubChem (CID 60810457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).