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

C13H22BrN3O — CID 19525424

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-hexylacetamide
SMILESCCCCCCNC(=O)Cn1nc(C)c(Br)c1C
InChIInChI=1S/C13H22BrN3O/c1-4-5-6-7-8-15-12(18)9-17-11(3)13(14)10(2)16-17/h4-9H2,1-3H3,(H,15,18)
InChIKeyAYVYDPWILCHWGD-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.96
Rot. Bonds7

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

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-hexylacetamide (PubChem CID 19525424) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-hexylacetamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-hexylacetamide
PubChem CID19525424
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-hexylacetamide
SMILESCCCCCCNC(=O)Cn1nc(C)c(Br)c1C
InChIInChI=1S/C13H22BrN3O/c1-4-5-6-7-8-15-12(18)9-17-11(3)13(14)10(2)16-17/h4-9H2,1-3H3,(H,15,18)
InChIKeyAYVYDPWILCHWGD-UHFFFAOYSA-N
XLogP2.96
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-hexylacetamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-hexylacetamide (CID 19525424) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-hexylacetamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-hexylacetamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-hexylacetamide is CCCCCCNC(=O)Cn1nc(C)c(Br)c1C.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-hexylacetamide?
The InChIKey is AYVYDPWILCHWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-4-5-6-7-8-15-12(18)9-17-11(3)13(14)10(2)16-17/h4-9H2,1-3H3,(H,15,18).
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-hexylacetamide?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-hexylacetamide has a molecular weight of 316.24 g/mol, XLogP of 2.96, 7 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-hexylacetamide is sourced from PubChem (CID 19525424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).