2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-hexylacetamide

C13H21F2N3O — CID 19523586

IUPAC2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-hexylacetamide
SMILESCCCCCCNC(=O)Cn1nc(C(F)F)cc1C
InChIInChI=1S/C13H21F2N3O/c1-3-4-5-6-7-16-12(19)9-18-10(2)8-11(17-18)13(14)15/h8,13H,3-7,9H2,1-2H3,(H,16,19)
InChIKeyAFQGHTMLSPYRGO-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.83
Rot. Bonds8

About 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-hexylacetamide

2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-hexylacetamide (PubChem CID 19523586) has the molecular formula C13H21F2N3O and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-hexylacetamide.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-hexylacetamide
PubChem CID19523586
Molecular FormulaC13H21F2N3O
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-hexylacetamide
SMILESCCCCCCNC(=O)Cn1nc(C(F)F)cc1C
InChIInChI=1S/C13H21F2N3O/c1-3-4-5-6-7-16-12(19)9-18-10(2)8-11(17-18)13(14)15/h8,13H,3-7,9H2,1-2H3,(H,16,19)
InChIKeyAFQGHTMLSPYRGO-UHFFFAOYSA-N
XLogP2.83
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.83
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-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-hexylacetamide
CID 19518003
N-hexyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19519068
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
CID 19519490
N-[2-(4-chloropyrazol-1-yl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
CID 19283452
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide
CID 19519400
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 1225415
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-butylacetamide
CID 19520190
N-[(3,4-diethoxyphenyl)methyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
CID 19519475
N-hexyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 29445219
2-(3,5-dimethylpyrazol-1-yl)-N-(3-trimethoxysilylpropyl)acetamide
CID 156761758
2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-pyrazol-1-ylpropyl)acetamide
CID 19520507
2-(3,5-dimethylpyrazol-1-yl)-N-(2-hydroxyethyl)acetamide
CID 573590

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-hexylacetamide?
The IUPAC name of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-hexylacetamide (CID 19523586) is 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-hexylacetamide.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-hexylacetamide?
The canonical SMILES for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-hexylacetamide is CCCCCCNC(=O)Cn1nc(C(F)F)cc1C.
What is the InChIKey of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-hexylacetamide?
The InChIKey is AFQGHTMLSPYRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N3O/c1-3-4-5-6-7-16-12(19)9-18-10(2)8-11(17-18)13(14)15/h8,13H,3-7,9H2,1-2H3,(H,16,19).
What are the key properties of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-hexylacetamide?
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-hexylacetamide has a molecular weight of 273.33 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-hexylacetamide is sourced from PubChem (CID 19523586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).