2-(4-bromo-3-methylpyrazol-1-yl)-N-prop-2-enylacetamide

C9H12BrN3O — CID 19517100

IUPAC2-(4-bromo-3-methylpyrazol-1-yl)-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cn1cc(Br)c(C)n1
InChIInChI=1S/C9H12BrN3O/c1-3-4-11-9(14)6-13-5-8(10)7(2)12-13/h3,5H,1,4,6H2,2H3,(H,11,14)
InChIKeyPUEINQQMBVBGQB-UHFFFAOYSA-N
MW258.12 g/mol
LogP1.26
Rot. Bonds4

About 2-(4-bromo-3-methylpyrazol-1-yl)-N-prop-2-enylacetamide

2-(4-bromo-3-methylpyrazol-1-yl)-N-prop-2-enylacetamide (PubChem CID 19517100) has the molecular formula C9H12BrN3O and a molecular weight of 258.12 g/mol. Its IUPAC name is 2-(4-bromo-3-methylpyrazol-1-yl)-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methylpyrazol-1-yl)-N-prop-2-enylacetamide
PubChem CID19517100
Molecular FormulaC9H12BrN3O
Molecular Weight258.12 g/mol
Exact Mass257.02
IUPAC Name2-(4-bromo-3-methylpyrazol-1-yl)-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cn1cc(Br)c(C)n1
InChIInChI=1S/C9H12BrN3O/c1-3-4-11-9(14)6-13-5-8(10)7(2)12-13/h3,5H,1,4,6H2,2H3,(H,11,14)
InChIKeyPUEINQQMBVBGQB-UHFFFAOYSA-N
XLogP1.26
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-3-methylpyrazol-1-yl)-N-(2-methylpropyl)acetamide
CID 19517152
2-(4-bromo-3-methylpyrazol-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 19517093
2-(4-bromo-3-methylpyrazol-1-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
CID 19282200
2-(4-bromo-3-methylpyrazol-1-yl)-N-(1,3-dimethylpyrazol-4-yl)acetamide
CID 19346068
2-(3-methoxy-4-nitropyrazol-1-yl)-N-prop-2-enylacetamide
CID 19516177
2-(4-bromo-3-methylpyrazol-1-yl)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]acetamide
CID 19322755
2-(4-bromo-3-methylpyrazol-1-yl)-N-(4-ethoxyphenyl)acetamide
CID 19517134
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 19516982
2-(4-bromo-3-methylpyrazol-1-yl)-N-(1-phenylethyl)acetamide
CID 19517136
2-(4-bromo-3-methylpyrazol-1-yl)-N-(2,5-dimethylphenyl)acetamide
CID 19517187
2-(4-phenylpyrazol-1-yl)-N-prop-2-enylacetamide
CID 99133443
2-(4-bromo-3-methylpyrazol-1-yl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide
CID 124844030

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylpyrazol-1-yl)-N-prop-2-enylacetamide?
The IUPAC name of 2-(4-bromo-3-methylpyrazol-1-yl)-N-prop-2-enylacetamide (CID 19517100) is 2-(4-bromo-3-methylpyrazol-1-yl)-N-prop-2-enylacetamide.
What is the SMILES notation for 2-(4-bromo-3-methylpyrazol-1-yl)-N-prop-2-enylacetamide?
The canonical SMILES for 2-(4-bromo-3-methylpyrazol-1-yl)-N-prop-2-enylacetamide is C=CCNC(=O)Cn1cc(Br)c(C)n1.
What is the InChIKey of 2-(4-bromo-3-methylpyrazol-1-yl)-N-prop-2-enylacetamide?
The InChIKey is PUEINQQMBVBGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O/c1-3-4-11-9(14)6-13-5-8(10)7(2)12-13/h3,5H,1,4,6H2,2H3,(H,11,14).
What are the key properties of 2-(4-bromo-3-methylpyrazol-1-yl)-N-prop-2-enylacetamide?
2-(4-bromo-3-methylpyrazol-1-yl)-N-prop-2-enylacetamide has a molecular weight of 258.12 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylpyrazol-1-yl)-N-prop-2-enylacetamide is sourced from PubChem (CID 19517100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).