2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-hexylacetamide

C13H19F4N3O — CID 19518003

IUPAC2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-hexylacetamide
SMILESCCCCCCNC(=O)Cn1nc(C(F)F)cc1C(F)F
InChIInChI=1S/C13H19F4N3O/c1-2-3-4-5-6-18-11(21)8-20-10(13(16)17)7-9(19-20)12(14)15/h7,12-13H,2-6,8H2,1H3,(H,18,21)
InChIKeyDNMCGQMEXCKYJJ-UHFFFAOYSA-N
MW309.31 g/mol
LogP3.45
Rot. Bonds9

About 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-hexylacetamide

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-hexylacetamide (PubChem CID 19518003) has the molecular formula C13H19F4N3O and a molecular weight of 309.31 g/mol. Its IUPAC name is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-hexylacetamide.

Molecular Properties

Compound Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-hexylacetamide
PubChem CID19518003
Molecular FormulaC13H19F4N3O
Molecular Weight309.31 g/mol
Exact Mass309.15
IUPAC Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-hexylacetamide
SMILESCCCCCCNC(=O)Cn1nc(C(F)F)cc1C(F)F
InChIInChI=1S/C13H19F4N3O/c1-2-3-4-5-6-18-11(21)8-20-10(13(16)17)7-9(19-20)12(14)15/h7,12-13H,2-6,8H2,1H3,(H,18,21)
InChIKeyDNMCGQMEXCKYJJ-UHFFFAOYSA-N
XLogP3.45
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 53.45
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-(difluoromethyl)-5-methylpyrazol-1-yl]-N-hexylacetamide
CID 19523586
2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-(3-methoxypropyl)acetamide
CID 19516733
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide
CID 19518049
N-hexyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19519068
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-(1-ethylpyrazol-3-yl)ethyl]acetamide
CID 19518258
3,5-bis(difluoromethyl)-1-ethylpyrazole
CID 118971783
2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
CID 19516627
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-butylacetamide
CID 19520190
N-hexyl-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522099
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
CID 19519490
5-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 29097243
N-butyl-2-[4-(difluoromethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-1-yl]acetamide
CID 19501817

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-hexylacetamide?
The IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-hexylacetamide (CID 19518003) is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-hexylacetamide.
What is the SMILES notation for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-hexylacetamide?
The canonical SMILES for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-hexylacetamide is CCCCCCNC(=O)Cn1nc(C(F)F)cc1C(F)F.
What is the InChIKey of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-hexylacetamide?
The InChIKey is DNMCGQMEXCKYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F4N3O/c1-2-3-4-5-6-18-11(21)8-20-10(13(16)17)7-9(19-20)12(14)15/h7,12-13H,2-6,8H2,1H3,(H,18,21).
What are the key properties of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-hexylacetamide?
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-hexylacetamide has a molecular weight of 309.31 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-hexylacetamide is sourced from PubChem (CID 19518003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).