2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[1-(2-methoxyethyl)pyrazol-4-yl]acetamide

C16H20BrN3O2S — CID 60544577

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[1-(2-methoxyethyl)pyrazol-4-yl]acetamide
SMILESCOCCn1cc(NC(=O)CSc2cc(C)c(Br)cc2C)cn1
InChIInChI=1S/C16H20BrN3O2S/c1-11-7-15(12(2)6-14(11)17)23-10-16(21)19-13-8-18-20(9-13)4-5-22-3/h6-9H,4-5,10H2,1-3H3,(H,19,21)
InChIKeyGIVVDZVLLBWICY-UHFFFAOYSA-N
MW398.33 g/mol
LogP3.64
Rot. Bonds7

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[1-(2-methoxyethyl)pyrazol-4-yl]acetamide

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[1-(2-methoxyethyl)pyrazol-4-yl]acetamide (PubChem CID 60544577) has the molecular formula C16H20BrN3O2S and a molecular weight of 398.33 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[1-(2-methoxyethyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[1-(2-methoxyethyl)pyrazol-4-yl]acetamide
PubChem CID60544577
Molecular FormulaC16H20BrN3O2S
Molecular Weight398.33 g/mol
Exact Mass397.05
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[1-(2-methoxyethyl)pyrazol-4-yl]acetamide
SMILESCOCCn1cc(NC(=O)CSc2cc(C)c(Br)cc2C)cn1
InChIInChI=1S/C16H20BrN3O2S/c1-11-7-15(12(2)6-14(11)17)23-10-16(21)19-13-8-18-20(9-13)4-5-22-3/h6-9H,4-5,10H2,1-3H3,(H,19,21)
InChIKeyGIVVDZVLLBWICY-UHFFFAOYSA-N
XLogP3.64
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[1-(2-methoxyethyl)pyrazol-4-yl]acetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[1-(2-methoxyethyl)pyrazol-4-yl]acetamide (CID 60544577) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[1-(2-methoxyethyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[1-(2-methoxyethyl)pyrazol-4-yl]acetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[1-(2-methoxyethyl)pyrazol-4-yl]acetamide is COCCn1cc(NC(=O)CSc2cc(C)c(Br)cc2C)cn1.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[1-(2-methoxyethyl)pyrazol-4-yl]acetamide?
The InChIKey is GIVVDZVLLBWICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O2S/c1-11-7-15(12(2)6-14(11)17)23-10-16(21)19-13-8-18-20(9-13)4-5-22-3/h6-9H,4-5,10H2,1-3H3,(H,19,21).
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[1-(2-methoxyethyl)pyrazol-4-yl]acetamide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[1-(2-methoxyethyl)pyrazol-4-yl]acetamide has a molecular weight of 398.33 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[1-(2-methoxyethyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 60544577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).