2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

C17H16BrF3N4OS — CID 3123026

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CCC(C)C2
InChIInChI=1S/C17H16BrF3N4OS/c1-8-3-4-10-11(6-22)16(27-12(10)5-8)23-13(26)7-25-9(2)14(18)15(24-25)17(19,20)21/h8H,3-5,7H2,1-2H3,(H,23,26)
InChIKeyIQRBFSUQWWFWOC-UHFFFAOYSA-N
MW461.31 g/mol
LogP4.67
Rot. Bonds3

About 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 3123026) has the molecular formula C17H16BrF3N4OS and a molecular weight of 461.31 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
PubChem CID3123026
Molecular FormulaC17H16BrF3N4OS
Molecular Weight461.31 g/mol
Exact Mass460.02
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CCC(C)C2
InChIInChI=1S/C17H16BrF3N4OS/c1-8-3-4-10-11(6-22)16(27-12(10)5-8)23-13(26)7-25-9(2)14(18)15(24-25)17(19,20)21/h8H,3-5,7H2,1-2H3,(H,23,26)
InChIKeyIQRBFSUQWWFWOC-UHFFFAOYSA-N
XLogP4.67
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 3123026) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CCC(C)C2.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The InChIKey is IQRBFSUQWWFWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF3N4OS/c1-8-3-4-10-11(6-22)16(27-12(10)5-8)23-13(26)7-25-9(2)14(18)15(24-25)17(19,20)21/h8H,3-5,7H2,1-2H3,(H,23,26).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 461.31 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 3123026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).