N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide

C14H13F3N4OS — CID 840140

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1sc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(C#N)c1C
InChIInChI=1S/C14H13F3N4OS/c1-7-4-11(14(15,16)17)20-21(7)6-12(22)19-13-10(5-18)8(2)9(3)23-13/h4H,6H2,1-3H3,(H,19,22)
InChIKeyHPUMGDRNJOHAPV-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.40
Rot. Bonds3

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 840140) has the molecular formula C14H13F3N4OS and a molecular weight of 342.35 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID840140
Molecular FormulaC14H13F3N4OS
Molecular Weight342.35 g/mol
Exact Mass342.08
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1sc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(C#N)c1C
InChIInChI=1S/C14H13F3N4OS/c1-7-4-11(14(15,16)17)20-21(7)6-12(22)19-13-10(5-18)8(2)9(3)23-13/h4H,6H2,1-3H3,(H,19,22)
InChIKeyHPUMGDRNJOHAPV-UHFFFAOYSA-N
XLogP3.40
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 840140) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is Cc1sc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(C#N)c1C.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is HPUMGDRNJOHAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4OS/c1-7-4-11(14(15,16)17)20-21(7)6-12(22)19-13-10(5-18)8(2)9(3)23-13/h4H,6H2,1-3H3,(H,19,22).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 342.35 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 840140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).