2-bromo-N-[(1-methylpyrazol-3-yl)methyl]propanamide

C8H12BrN3O — CID 107905639

IUPAC2-bromo-N-[(1-methylpyrazol-3-yl)methyl]propanamide
SMILESCC(Br)C(=O)NCc1ccn(C)n1
InChIInChI=1S/C8H12BrN3O/c1-6(9)8(13)10-5-7-3-4-12(2)11-7/h3-4,6H,5H2,1-2H3,(H,10,13)
InChIKeyCOCMOSLGICXIEF-UHFFFAOYSA-N
MW246.11 g/mol
LogP0.82
Rot. Bonds3

About 2-bromo-N-[(1-methylpyrazol-3-yl)methyl]propanamide

2-bromo-N-[(1-methylpyrazol-3-yl)methyl]propanamide (PubChem CID 107905639) has the molecular formula C8H12BrN3O and a molecular weight of 246.11 g/mol. Its IUPAC name is 2-bromo-N-[(1-methylpyrazol-3-yl)methyl]propanamide.

Molecular Properties

Compound Name2-bromo-N-[(1-methylpyrazol-3-yl)methyl]propanamide
PubChem CID107905639
Molecular FormulaC8H12BrN3O
Molecular Weight246.11 g/mol
Exact Mass245.02
IUPAC Name2-bromo-N-[(1-methylpyrazol-3-yl)methyl]propanamide
SMILESCC(Br)C(=O)NCc1ccn(C)n1
InChIInChI=1S/C8H12BrN3O/c1-6(9)8(13)10-5-7-3-4-12(2)11-7/h3-4,6H,5H2,1-2H3,(H,10,13)
InChIKeyCOCMOSLGICXIEF-UHFFFAOYSA-N
XLogP0.82
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 50.82
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-methoxy-N-[(1-methylpyrazol-3-yl)methyl]propanamide
CID 115870664
2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-3-oxopropanoic acid
CID 114898886
(2S)-2-amino-3-methyl-N-[(1-methylpyrazol-3-yl)methyl]butanamide
CID 82882870
2-ethyl-N-[(1-methylpyrazol-3-yl)methyl]butanamide
CID 19329164
(2R)-2-amino-N-[(1-methylpyrazol-3-yl)methyl]butanamide
CID 82873249
2-chloro-N-[(1-methylpyrazol-3-yl)methylcarbamoyl]propanamide
CID 82873706
2-amino-N-[(1-methylpyrazol-3-yl)methyl]-4-methylsulfonylbutanamide
CID 82881520
2,2-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]propanamide
CID 82874484
(2S)-N-[(1-methylpyrazol-3-yl)methyl]-2-(4-phenylpyrazol-1-yl)propanamide
CID 100830781
2-[methyl-[(1-methylpyrazol-3-yl)methylcarbamoyl]amino]propanoic acid
CID 82873833
3,5-dibromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 103908537
phenyl N-[(1-methylpyrazol-3-yl)methyl]carbamate
CID 82874679

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1-methylpyrazol-3-yl)methyl]propanamide?
The IUPAC name of 2-bromo-N-[(1-methylpyrazol-3-yl)methyl]propanamide (CID 107905639) is 2-bromo-N-[(1-methylpyrazol-3-yl)methyl]propanamide.
What is the SMILES notation for 2-bromo-N-[(1-methylpyrazol-3-yl)methyl]propanamide?
The canonical SMILES for 2-bromo-N-[(1-methylpyrazol-3-yl)methyl]propanamide is CC(Br)C(=O)NCc1ccn(C)n1.
What is the InChIKey of 2-bromo-N-[(1-methylpyrazol-3-yl)methyl]propanamide?
The InChIKey is COCMOSLGICXIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O/c1-6(9)8(13)10-5-7-3-4-12(2)11-7/h3-4,6H,5H2,1-2H3,(H,10,13).
What are the key properties of 2-bromo-N-[(1-methylpyrazol-3-yl)methyl]propanamide?
2-bromo-N-[(1-methylpyrazol-3-yl)methyl]propanamide has a molecular weight of 246.11 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1-methylpyrazol-3-yl)methyl]propanamide is sourced from PubChem (CID 107905639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).