2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylacetamide

C11H18BrN3O — CID 19525673

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylacetamide
SMILESCCCCNC(=O)Cn1nc(C)c(Br)c1C
InChIInChI=1S/C11H18BrN3O/c1-4-5-6-13-10(16)7-15-9(3)11(12)8(2)14-15/h4-7H2,1-3H3,(H,13,16)
InChIKeyOPJWDQDMKVJAMR-UHFFFAOYSA-N
MW288.19 g/mol
LogP2.18
Rot. Bonds5

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylacetamide

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylacetamide (PubChem CID 19525673) has the molecular formula C11H18BrN3O and a molecular weight of 288.19 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylacetamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylacetamide
PubChem CID19525673
Molecular FormulaC11H18BrN3O
Molecular Weight288.19 g/mol
Exact Mass287.06
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylacetamide
SMILESCCCCNC(=O)Cn1nc(C)c(Br)c1C
InChIInChI=1S/C11H18BrN3O/c1-4-5-6-13-10(16)7-15-9(3)11(12)8(2)14-15/h4-7H2,1-3H3,(H,13,16)
InChIKeyOPJWDQDMKVJAMR-UHFFFAOYSA-N
XLogP2.18
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylpropanamide
CID 19561601
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-butylacetamide
CID 19520190
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-methylbutyl)acetamide
CID 55024544
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]propanamide
CID 19561544
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 19525666
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]acetamide
CID 19525481
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521391
4-bromo-1-decyl-3,5-dimethylpyrazole
CID 63428341
2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 19524093
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516064
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 19525400
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-octadecylpyrazole-3-carboxamide
CID 19264186

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylacetamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylacetamide (CID 19525673) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylacetamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylacetamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylacetamide is CCCCNC(=O)Cn1nc(C)c(Br)c1C.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylacetamide?
The InChIKey is OPJWDQDMKVJAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O/c1-4-5-6-13-10(16)7-15-9(3)11(12)8(2)14-15/h4-7H2,1-3H3,(H,13,16).
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylacetamide?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylacetamide has a molecular weight of 288.19 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylacetamide is sourced from PubChem (CID 19525673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).