2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxy-2-thiophen-3-ylethyl)acetamide

C14H17F2N3O2S — CID 111441281

IUPAC2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxy-2-thiophen-3-ylethyl)acetamide
SMILESCc1nn(C(F)F)c(C)c1CC(=O)NCC(O)c1ccsc1
InChIInChI=1S/C14H17F2N3O2S/c1-8-11(9(2)19(18-8)14(15)16)5-13(21)17-6-12(20)10-3-4-22-7-10/h3-4,7,12,14,20H,5-6H2,1-2H3,(H,17,21)
InChIKeyFQNKASTYKXTLKI-UHFFFAOYSA-N
MW329.37 g/mol
LogP2.35
Rot. Bonds6

About 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxy-2-thiophen-3-ylethyl)acetamide

2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxy-2-thiophen-3-ylethyl)acetamide (PubChem CID 111441281) has the molecular formula C14H17F2N3O2S and a molecular weight of 329.37 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxy-2-thiophen-3-ylethyl)acetamide.

Molecular Properties

Compound Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxy-2-thiophen-3-ylethyl)acetamide
PubChem CID111441281
Molecular FormulaC14H17F2N3O2S
Molecular Weight329.37 g/mol
Exact Mass329.10
IUPAC Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxy-2-thiophen-3-ylethyl)acetamide
SMILESCc1nn(C(F)F)c(C)c1CC(=O)NCC(O)c1ccsc1
InChIInChI=1S/C14H17F2N3O2S/c1-8-11(9(2)19(18-8)14(15)16)5-13(21)17-6-12(20)10-3-4-22-7-10/h3-4,7,12,14,20H,5-6H2,1-2H3,(H,17,21)
InChIKeyFQNKASTYKXTLKI-UHFFFAOYSA-N
XLogP2.35
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxy-2-thiophen-3-ylethyl)acetamide?
The IUPAC name of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxy-2-thiophen-3-ylethyl)acetamide (CID 111441281) is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxy-2-thiophen-3-ylethyl)acetamide.
What is the SMILES notation for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxy-2-thiophen-3-ylethyl)acetamide?
The canonical SMILES for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxy-2-thiophen-3-ylethyl)acetamide is Cc1nn(C(F)F)c(C)c1CC(=O)NCC(O)c1ccsc1.
What is the InChIKey of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxy-2-thiophen-3-ylethyl)acetamide?
The InChIKey is FQNKASTYKXTLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O2S/c1-8-11(9(2)19(18-8)14(15)16)5-13(21)17-6-12(20)10-3-4-22-7-10/h3-4,7,12,14,20H,5-6H2,1-2H3,(H,17,21).
What are the key properties of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxy-2-thiophen-3-ylethyl)acetamide?
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxy-2-thiophen-3-ylethyl)acetamide has a molecular weight of 329.37 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxy-2-thiophen-3-ylethyl)acetamide is sourced from PubChem (CID 111441281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).