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

C9H14BrN3O — CID 63302150

IUPAC2-bromo-N-[(2-methylpyrazol-3-yl)methyl]butanamide
SMILESCCC(Br)C(=O)NCc1ccnn1C
InChIInChI=1S/C9H14BrN3O/c1-3-8(10)9(14)11-6-7-4-5-12-13(7)2/h4-5,8H,3,6H2,1-2H3,(H,11,14)
InChIKeyHBHHLFRNHBVTER-UHFFFAOYSA-N
MW260.13 g/mol
LogP1.21
Rot. Bonds4

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

2-bromo-N-[(2-methylpyrazol-3-yl)methyl]butanamide (PubChem CID 63302150) has the molecular formula C9H14BrN3O and a molecular weight of 260.13 g/mol. Its IUPAC name is 2-bromo-N-[(2-methylpyrazol-3-yl)methyl]butanamide.

Molecular Properties

Compound Name2-bromo-N-[(2-methylpyrazol-3-yl)methyl]butanamide
PubChem CID63302150
Molecular FormulaC9H14BrN3O
Molecular Weight260.13 g/mol
Exact Mass259.03
IUPAC Name2-bromo-N-[(2-methylpyrazol-3-yl)methyl]butanamide
SMILESCCC(Br)C(=O)NCc1ccnn1C
InChIInChI=1S/C9H14BrN3O/c1-3-8(10)9(14)11-6-7-4-5-12-13(7)2/h4-5,8H,3,6H2,1-2H3,(H,11,14)
InChIKeyHBHHLFRNHBVTER-UHFFFAOYSA-N
XLogP1.21
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 51.21
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-N-[(2-methylpyrazol-3-yl)methyl]butanamide?
The IUPAC name of 2-bromo-N-[(2-methylpyrazol-3-yl)methyl]butanamide (CID 63302150) is 2-bromo-N-[(2-methylpyrazol-3-yl)methyl]butanamide.
What is the SMILES notation for 2-bromo-N-[(2-methylpyrazol-3-yl)methyl]butanamide?
The canonical SMILES for 2-bromo-N-[(2-methylpyrazol-3-yl)methyl]butanamide is CCC(Br)C(=O)NCc1ccnn1C.
What is the InChIKey of 2-bromo-N-[(2-methylpyrazol-3-yl)methyl]butanamide?
The InChIKey is HBHHLFRNHBVTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O/c1-3-8(10)9(14)11-6-7-4-5-12-13(7)2/h4-5,8H,3,6H2,1-2H3,(H,11,14).
What are the key properties of 2-bromo-N-[(2-methylpyrazol-3-yl)methyl]butanamide?
2-bromo-N-[(2-methylpyrazol-3-yl)methyl]butanamide has a molecular weight of 260.13 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-methylpyrazol-3-yl)methyl]butanamide is sourced from PubChem (CID 63302150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).