(E)-N-[(4-bromo-1-methylpyrazol-3-yl)methyl]but-2-enamide

C9H12BrN3O — CID 131247580

IUPAC(E)-N-[(4-bromo-1-methylpyrazol-3-yl)methyl]but-2-enamide
SMILESC/C=C/C(=O)NCc1nn(C)cc1Br
InChIInChI=1S/C9H12BrN3O/c1-3-4-9(14)11-5-8-7(10)6-13(2)12-8/h3-4,6H,5H2,1-2H3,(H,11,14)/b4-3+
InChIKeyDICKDTZJJVODJF-ONEGZZNKSA-N
MW258.12 g/mol
LogP1.37
Rot. Bonds3

About (E)-N-[(4-bromo-1-methylpyrazol-3-yl)methyl]but-2-enamide

(E)-N-[(4-bromo-1-methylpyrazol-3-yl)methyl]but-2-enamide (PubChem CID 131247580) has the molecular formula C9H12BrN3O and a molecular weight of 258.12 g/mol. Its IUPAC name is (E)-N-[(4-bromo-1-methylpyrazol-3-yl)methyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-bromo-1-methylpyrazol-3-yl)methyl]but-2-enamide
PubChem CID131247580
Molecular FormulaC9H12BrN3O
Molecular Weight258.12 g/mol
Exact Mass257.02
IUPAC Name(E)-N-[(4-bromo-1-methylpyrazol-3-yl)methyl]but-2-enamide
SMILESC/C=C/C(=O)NCc1nn(C)cc1Br
InChIInChI=1S/C9H12BrN3O/c1-3-4-9(14)11-5-8-7(10)6-13(2)12-8/h3-4,6H,5H2,1-2H3,(H,11,14)/b4-3+
InChIKeyDICKDTZJJVODJF-ONEGZZNKSA-N
XLogP1.37
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(4-bromo-1-methylpyrazol-3-yl)methyl]but-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]but-2-enamide
CID 103886026
N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-3-cyclopentylpyrrolidine-1-carboxamide
CID 128854687
1-[(4-bromo-1-methylpyrazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122016380
(2S)-2-[(4-bromo-1-methylpyrazol-3-yl)methylamino]-3-phenylpropanoic acid
CID 166267203
2-(4-bromo-1-methylpyrazol-3-yl)ethanol
CID 84672844
4-bromo-3-(bromomethyl)-1-methylpyrazole
CID 67979675
(4-bromo-1-methylpyrazol-3-yl)methanamine;hydrochloride
CID 91758961
(E)-N-[(5-bromofuran-3-yl)methyl]but-2-enamide
CID 131237356
N-[(4-bromo-1-methylpyrazol-3-yl)methyl]cyclohexanamine;hydrochloride
CID 166449724
1-N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 138030401
(E)-N-[(4-methylsulfanylphenyl)methyl]but-2-enamide
CID 110470228
4-bromo-1-methylpyrazole-3-carbohydrazide
CID 605116

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-bromo-1-methylpyrazol-3-yl)methyl]but-2-enamide?
The IUPAC name of (E)-N-[(4-bromo-1-methylpyrazol-3-yl)methyl]but-2-enamide (CID 131247580) is (E)-N-[(4-bromo-1-methylpyrazol-3-yl)methyl]but-2-enamide.
What is the SMILES notation for (E)-N-[(4-bromo-1-methylpyrazol-3-yl)methyl]but-2-enamide?
The canonical SMILES for (E)-N-[(4-bromo-1-methylpyrazol-3-yl)methyl]but-2-enamide is C/C=C/C(=O)NCc1nn(C)cc1Br.
What is the InChIKey of (E)-N-[(4-bromo-1-methylpyrazol-3-yl)methyl]but-2-enamide?
The InChIKey is DICKDTZJJVODJF-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H12BrN3O/c1-3-4-9(14)11-5-8-7(10)6-13(2)12-8/h3-4,6H,5H2,1-2H3,(H,11,14)/b4-3+.
What are the key properties of (E)-N-[(4-bromo-1-methylpyrazol-3-yl)methyl]but-2-enamide?
(E)-N-[(4-bromo-1-methylpyrazol-3-yl)methyl]but-2-enamide has a molecular weight of 258.12 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-bromo-1-methylpyrazol-3-yl)methyl]but-2-enamide is sourced from PubChem (CID 131247580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).