[5-[2-(2,6-dichlorophenyl)ethenyl]pyrazol-1-yl]-thiophen-2-ylmethanone

C16H10Cl2N2OS — CID 2742961

IUPAC[5-[2-(2,6-dichlorophenyl)ethenyl]pyrazol-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)n1nccc1C=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C16H10Cl2N2OS/c17-13-3-1-4-14(18)12(13)7-6-11-8-9-19-20(11)16(21)15-5-2-10-22-15/h1-10H
InChIKeyNBYZYJTZHYVSQE-UHFFFAOYSA-N
MW349.24 g/mol
LogP5.11
Rot. Bonds3

About [5-[2-(2,6-dichlorophenyl)ethenyl]pyrazol-1-yl]-thiophen-2-ylmethanone

[5-[2-(2,6-dichlorophenyl)ethenyl]pyrazol-1-yl]-thiophen-2-ylmethanone (PubChem CID 2742961) has the molecular formula C16H10Cl2N2OS and a molecular weight of 349.24 g/mol. Its IUPAC name is [5-[2-(2,6-dichlorophenyl)ethenyl]pyrazol-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[5-[2-(2,6-dichlorophenyl)ethenyl]pyrazol-1-yl]-thiophen-2-ylmethanone
PubChem CID2742961
Molecular FormulaC16H10Cl2N2OS
Molecular Weight349.24 g/mol
Exact Mass347.99
IUPAC Name[5-[2-(2,6-dichlorophenyl)ethenyl]pyrazol-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)n1nccc1C=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C16H10Cl2N2OS/c17-13-3-1-4-14(18)12(13)7-6-11-8-9-19-20(11)16(21)15-5-2-10-22-15/h1-10H
InChIKeyNBYZYJTZHYVSQE-UHFFFAOYSA-N
XLogP5.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.24
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(2,6-dichlorophenyl)ethenyl]pyrazol-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [5-[2-(2,6-dichlorophenyl)ethenyl]pyrazol-1-yl]-thiophen-2-ylmethanone (CID 2742961) is [5-[2-(2,6-dichlorophenyl)ethenyl]pyrazol-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [5-[2-(2,6-dichlorophenyl)ethenyl]pyrazol-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [5-[2-(2,6-dichlorophenyl)ethenyl]pyrazol-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)n1nccc1C=Cc1c(Cl)cccc1Cl.
What is the InChIKey of [5-[2-(2,6-dichlorophenyl)ethenyl]pyrazol-1-yl]-thiophen-2-ylmethanone?
The InChIKey is NBYZYJTZHYVSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2OS/c17-13-3-1-4-14(18)12(13)7-6-11-8-9-19-20(11)16(21)15-5-2-10-22-15/h1-10H.
What are the key properties of [5-[2-(2,6-dichlorophenyl)ethenyl]pyrazol-1-yl]-thiophen-2-ylmethanone?
[5-[2-(2,6-dichlorophenyl)ethenyl]pyrazol-1-yl]-thiophen-2-ylmethanone has a molecular weight of 349.24 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(2,6-dichlorophenyl)ethenyl]pyrazol-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2742961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).