2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

C14H14F3N3OS — CID 71933095

IUPAC2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CSCc1ccn(-c2ccccc2)n1)NCC(F)(F)F
InChIInChI=1S/C14H14F3N3OS/c15-14(16,17)10-18-13(21)9-22-8-11-6-7-20(19-11)12-4-2-1-3-5-12/h1-7H,8-10H2,(H,18,21)
InChIKeyLUCSYEASMHNLOC-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.78
Rot. Bonds6

About 2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 71933095) has the molecular formula C14H14F3N3OS and a molecular weight of 329.35 g/mol. Its IUPAC name is 2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID71933095
Molecular FormulaC14H14F3N3OS
Molecular Weight329.35 g/mol
Exact Mass329.08
IUPAC Name2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CSCc1ccn(-c2ccccc2)n1)NCC(F)(F)F
InChIInChI=1S/C14H14F3N3OS/c15-14(16,17)10-18-13(21)9-22-8-11-6-7-20(19-11)12-4-2-1-3-5-12/h1-7H,8-10H2,(H,18,21)
InChIKeyLUCSYEASMHNLOC-UHFFFAOYSA-N
XLogP2.78
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-prop-2-enylacetamide
CID 71878748
2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 78760684
N-[[(2S)-oxolan-2-yl]methyl]-2-[(1-phenylpyrazol-3-yl)methylsulfanyl]acetamide
CID 97083267
2-[(2-cyanophenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8967852
2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid
CID 65264157
2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid
CID 79790094
2-benzhydrylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 112777132
N-[2-(1-phenylpyrazol-3-yl)ethyl]benzamide
CID 51105926
4-oxo-4-phenyl-N-[2-(1-phenylpyrazol-3-yl)ethyl]butanamide
CID 51105933
2-methyl-2-[(1-phenylpyrazol-3-yl)methyl]but-3-enoic acid
CID 102639719
2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 38640468
2-fluoro-N-[2-(1-phenylpyrazol-3-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 146128761

Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 71933095) is 2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CSCc1ccn(-c2ccccc2)n1)NCC(F)(F)F.
What is the InChIKey of 2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is LUCSYEASMHNLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3OS/c15-14(16,17)10-18-13(21)9-22-8-11-6-7-20(19-11)12-4-2-1-3-5-12/h1-7H,8-10H2,(H,18,21).
What are the key properties of 2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 329.35 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 71933095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).