2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-butylacetamide

C11H16BrF2N3O — CID 19520190

IUPAC2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-butylacetamide
SMILESCCCCNC(=O)Cn1nc(C(F)F)c(Br)c1C
InChIInChI=1S/C11H16BrF2N3O/c1-3-4-5-15-8(18)6-17-7(2)9(12)10(16-17)11(13)14/h11H,3-6H2,1-2H3,(H,15,18)
InChIKeyGYWATKRTGKHVMB-UHFFFAOYSA-N
MW324.17 g/mol
LogP2.81
Rot. Bonds6

About 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-butylacetamide

2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-butylacetamide (PubChem CID 19520190) has the molecular formula C11H16BrF2N3O and a molecular weight of 324.17 g/mol. Its IUPAC name is 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-butylacetamide.

Molecular Properties

Compound Name2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-butylacetamide
PubChem CID19520190
Molecular FormulaC11H16BrF2N3O
Molecular Weight324.17 g/mol
Exact Mass323.04
IUPAC Name2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-butylacetamide
SMILESCCCCNC(=O)Cn1nc(C(F)F)c(Br)c1C
InChIInChI=1S/C11H16BrF2N3O/c1-3-4-5-15-8(18)6-17-7(2)9(12)10(16-17)11(13)14/h11H,3-6H2,1-2H3,(H,15,18)
InChIKeyGYWATKRTGKHVMB-UHFFFAOYSA-N
XLogP2.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.81
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

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylacetamide
CID 19525673
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]acetamide
CID 19520117
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 19520030
2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 19524093
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-hexylacetamide
CID 19523586
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-methylbutyl)acetamide
CID 55024544
N-[1-(1-adamantyl)propyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
CID 4773020
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-(2-ethylpyrazol-3-yl)ethyl]acetamide
CID 19520165
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylpropanamide
CID 19561601
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 51423960
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 19517448
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(2-hydroxyethyl)acetamide
CID 19529035

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-butylacetamide?
The IUPAC name of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-butylacetamide (CID 19520190) is 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-butylacetamide.
What is the SMILES notation for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-butylacetamide?
The canonical SMILES for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-butylacetamide is CCCCNC(=O)Cn1nc(C(F)F)c(Br)c1C.
What is the InChIKey of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-butylacetamide?
The InChIKey is GYWATKRTGKHVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrF2N3O/c1-3-4-5-15-8(18)6-17-7(2)9(12)10(16-17)11(13)14/h11H,3-6H2,1-2H3,(H,15,18).
What are the key properties of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-butylacetamide?
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-butylacetamide has a molecular weight of 324.17 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-butylacetamide is sourced from PubChem (CID 19520190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).