2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide

C14H13BrF3N3OS — CID 1101552

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)Cn1nc(C(F)(F)F)c(Br)c1C
InChIInChI=1S/C14H13BrF3N3OS/c1-8-12(15)13(14(16,17)18)20-21(8)7-11(22)19-9-5-3-4-6-10(9)23-2/h3-6H,7H2,1-2H3,(H,19,22)
InChIKeyLDRUPSNFVZBBKF-UHFFFAOYSA-N
MW408.24 g/mol
LogP4.33
Rot. Bonds4

About 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide (PubChem CID 1101552) has the molecular formula C14H13BrF3N3OS and a molecular weight of 408.24 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide
PubChem CID1101552
Molecular FormulaC14H13BrF3N3OS
Molecular Weight408.24 g/mol
Exact Mass406.99
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)Cn1nc(C(F)(F)F)c(Br)c1C
InChIInChI=1S/C14H13BrF3N3OS/c1-8-12(15)13(14(16,17)18)20-21(8)7-11(22)19-9-5-3-4-6-10(9)23-2/h3-6H,7H2,1-2H3,(H,19,22)
InChIKeyLDRUPSNFVZBBKF-UHFFFAOYSA-N
XLogP4.33
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.24
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide (CID 1101552) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide is CSc1ccccc1NC(=O)Cn1nc(C(F)(F)F)c(Br)c1C.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide?
The InChIKey is LDRUPSNFVZBBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3N3OS/c1-8-12(15)13(14(16,17)18)20-21(8)7-11(22)19-9-5-3-4-6-10(9)23-2/h3-6H,7H2,1-2H3,(H,19,22).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide has a molecular weight of 408.24 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 1101552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).