2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide

C14H18BrN3O2S — CID 2823445

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide
SMILESCc1nn(CC(=O)NCCSCc2ccco2)c(C)c1Br
InChIInChI=1S/C14H18BrN3O2S/c1-10-14(15)11(2)18(17-10)8-13(19)16-5-7-21-9-12-4-3-6-20-12/h3-4,6H,5,7-9H2,1-2H3,(H,16,19)
InChIKeySGIOLAWGLIAEDY-UHFFFAOYSA-N
MW372.29 g/mol
LogP2.91
Rot. Bonds7

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide (PubChem CID 2823445) has the molecular formula C14H18BrN3O2S and a molecular weight of 372.29 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide
PubChem CID2823445
Molecular FormulaC14H18BrN3O2S
Molecular Weight372.29 g/mol
Exact Mass371.03
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide
SMILESCc1nn(CC(=O)NCCSCc2ccco2)c(C)c1Br
InChIInChI=1S/C14H18BrN3O2S/c1-10-14(15)11(2)18(17-10)8-13(19)16-5-7-21-9-12-4-3-6-20-12/h3-4,6H,5,7-9H2,1-2H3,(H,16,19)
InChIKeySGIOLAWGLIAEDY-UHFFFAOYSA-N
XLogP2.91
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide (CID 2823445) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide is Cc1nn(CC(=O)NCCSCc2ccco2)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide?
The InChIKey is SGIOLAWGLIAEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2S/c1-10-14(15)11(2)18(17-10)8-13(19)16-5-7-21-9-12-4-3-6-20-12/h3-4,6H,5,7-9H2,1-2H3,(H,16,19).
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide has a molecular weight of 372.29 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide is sourced from PubChem (CID 2823445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).