2-(4-bromo-2-methylphenyl)sulfanyl-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)acetamide

C18H17BrN4OS — CID 112807213

IUPAC2-(4-bromo-2-methylphenyl)sulfanyl-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2ccc(Br)cc2C)n(-c2ccccn2)n1
InChIInChI=1S/C18H17BrN4OS/c1-12-9-14(19)6-7-15(12)25-11-18(24)21-17-10-13(2)22-23(17)16-5-3-4-8-20-16/h3-10H,11H2,1-2H3,(H,21,24)
InChIKeyXOVRIELHQWFOSW-UHFFFAOYSA-N
MW417.33 g/mol
LogP4.38
Rot. Bonds5

About 2-(4-bromo-2-methylphenyl)sulfanyl-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)acetamide

2-(4-bromo-2-methylphenyl)sulfanyl-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)acetamide (PubChem CID 112807213) has the molecular formula C18H17BrN4OS and a molecular weight of 417.33 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)sulfanyl-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)sulfanyl-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)acetamide
PubChem CID112807213
Molecular FormulaC18H17BrN4OS
Molecular Weight417.33 g/mol
Exact Mass416.03
IUPAC Name2-(4-bromo-2-methylphenyl)sulfanyl-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2ccc(Br)cc2C)n(-c2ccccn2)n1
InChIInChI=1S/C18H17BrN4OS/c1-12-9-14(19)6-7-15(12)25-11-18(24)21-17-10-13(2)22-23(17)16-5-3-4-8-20-16/h3-10H,11H2,1-2H3,(H,21,24)
InChIKeyXOVRIELHQWFOSW-UHFFFAOYSA-N
XLogP4.38
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 54.38
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-methylphenyl)sulfanyl-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)acetamide?
The IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)acetamide (CID 112807213) is 2-(4-bromo-2-methylphenyl)sulfanyl-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)acetamide.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)sulfanyl-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)acetamide?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)sulfanyl-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2ccc(Br)cc2C)n(-c2ccccn2)n1.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)acetamide?
The InChIKey is XOVRIELHQWFOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4OS/c1-12-9-14(19)6-7-15(12)25-11-18(24)21-17-10-13(2)22-23(17)16-5-3-4-8-20-16/h3-10H,11H2,1-2H3,(H,21,24).
What are the key properties of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)acetamide?
2-(4-bromo-2-methylphenyl)sulfanyl-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)acetamide has a molecular weight of 417.33 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)sulfanyl-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)acetamide is sourced from PubChem (CID 112807213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).