1-[5-[2,2-bis(methylsulfanyl)ethenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C16H20N2O2S2 — CID 15176083

IUPAC1-[5-[2,2-bis(methylsulfanyl)ethenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(C=C(SC)SC)=NN2C(C)=O)cc1
InChIInChI=1S/C16H20N2O2S2/c1-11(19)18-15(12-5-7-14(20-2)8-6-12)9-13(17-18)10-16(21-3)22-4/h5-8,10,15H,9H2,1-4H3
InChIKeyQAEHFYJURATSIQ-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.91
Rot. Bonds5

About 1-[5-[2,2-bis(methylsulfanyl)ethenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[5-[2,2-bis(methylsulfanyl)ethenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 15176083) has the molecular formula C16H20N2O2S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-[5-[2,2-bis(methylsulfanyl)ethenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2,2-bis(methylsulfanyl)ethenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID15176083
Molecular FormulaC16H20N2O2S2
Molecular Weight336.48 g/mol
Exact Mass336.10
IUPAC Name1-[5-[2,2-bis(methylsulfanyl)ethenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(C=C(SC)SC)=NN2C(C)=O)cc1
InChIInChI=1S/C16H20N2O2S2/c1-11(19)18-15(12-5-7-14(20-2)8-6-12)9-13(17-18)10-16(21-3)22-4/h5-8,10,15H,9H2,1-4H3
InChIKeyQAEHFYJURATSIQ-UHFFFAOYSA-N
XLogP3.91
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2,2-bis(methylsulfanyl)ethenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-[2,2-bis(methylsulfanyl)ethenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 15176083) is 1-[5-[2,2-bis(methylsulfanyl)ethenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2,2-bis(methylsulfanyl)ethenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-[2,2-bis(methylsulfanyl)ethenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2CC(C=C(SC)SC)=NN2C(C)=O)cc1.
What is the InChIKey of 1-[5-[2,2-bis(methylsulfanyl)ethenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is QAEHFYJURATSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S2/c1-11(19)18-15(12-5-7-14(20-2)8-6-12)9-13(17-18)10-16(21-3)22-4/h5-8,10,15H,9H2,1-4H3.
What are the key properties of 1-[5-[2,2-bis(methylsulfanyl)ethenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-[2,2-bis(methylsulfanyl)ethenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 336.48 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2,2-bis(methylsulfanyl)ethenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 15176083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).