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

C9H11F4N3OS — CID 19518080

IUPAC2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide
SMILESO=C(Cn1nc(C(F)F)cc1C(F)F)NCCS
InChIInChI=1S/C9H11F4N3OS/c10-8(11)5-3-6(9(12)13)16(15-5)4-7(17)14-1-2-18/h3,8-9,18H,1-2,4H2,(H,14,17)
InChIKeyYFHYLXNCHGZDPR-UHFFFAOYSA-N
MW285.27 g/mol
LogP1.80
Rot. Bonds6

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

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide (PubChem CID 19518080) has the molecular formula C9H11F4N3OS and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide
PubChem CID19518080
Molecular FormulaC9H11F4N3OS
Molecular Weight285.27 g/mol
Exact Mass285.06
IUPAC Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide
SMILESO=C(Cn1nc(C(F)F)cc1C(F)F)NCCS
InChIInChI=1S/C9H11F4N3OS/c10-8(11)5-3-6(9(12)13)16(15-5)4-7(17)14-1-2-18/h3,8-9,18H,1-2,4H2,(H,14,17)
InChIKeyYFHYLXNCHGZDPR-UHFFFAOYSA-N
XLogP1.80
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetamide
CID 841522
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-propylacetamide
CID 1923948
4-{[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetyl}thiomorpholine
CID 753141
N-cycloheptyl-2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetamide
CID 1224578
2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 720035
5-methyl-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-3-(trifluoromethyl)-1H-pyrazole
CID 813457
5-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}-1,5-diazacycloundecan-2-one
CID 110201380
N-(2-methoxyethyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 2257667
N-cyclohexyl-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide
CID 856392
N-butyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 1877172
2-methyl-3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(propan-2-yl)propanamide
CID 5241859
N-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]-3-sulfanylpropanamide
CID 177680690

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide?
The IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide (CID 19518080) is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide.
What is the SMILES notation for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide?
The canonical SMILES for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide is O=C(Cn1nc(C(F)F)cc1C(F)F)NCCS.
What is the InChIKey of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide?
The InChIKey is YFHYLXNCHGZDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F4N3OS/c10-8(11)5-3-6(9(12)13)16(15-5)4-7(17)14-1-2-18/h3,8-9,18H,1-2,4H2,(H,14,17).
What are the key properties of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide?
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide has a molecular weight of 285.27 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide is sourced from PubChem (CID 19518080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).