1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone

C16H20N2OS — CID 64776983

IUPAC1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone
SMILESCCC(C)n1ccc(CSc2ccc(C(C)=O)cc2)n1
InChIInChI=1S/C16H20N2OS/c1-4-12(2)18-10-9-15(17-18)11-20-16-7-5-14(6-8-16)13(3)19/h5-10,12H,4,11H2,1-3H3
InChIKeyFKDIGUPBOATXQG-UHFFFAOYSA-N
MW288.42 g/mol
LogP4.35
Rot. Bonds6

About 1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone

1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone (PubChem CID 64776983) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone
PubChem CID64776983
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone
SMILESCCC(C)n1ccc(CSc2ccc(C(C)=O)cc2)n1
InChIInChI=1S/C16H20N2OS/c1-4-12(2)18-10-9-15(17-18)11-20-16-7-5-14(6-8-16)13(3)19/h5-10,12H,4,11H2,1-3H3
InChIKeyFKDIGUPBOATXQG-UHFFFAOYSA-N
XLogP4.35
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone?
The IUPAC name of 1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone (CID 64776983) is 1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone is CCC(C)n1ccc(CSc2ccc(C(C)=O)cc2)n1.
What is the InChIKey of 1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone?
The InChIKey is FKDIGUPBOATXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-4-12(2)18-10-9-15(17-18)11-20-16-7-5-14(6-8-16)13(3)19/h5-10,12H,4,11H2,1-3H3.
What are the key properties of 1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone?
1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone has a molecular weight of 288.42 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone is sourced from PubChem (CID 64776983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).