5-thiophen-2-yl-3-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazole

C13H9Cl3N2S — CID 18175535

IUPAC5-thiophen-2-yl-3-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazole
SMILESClc1cc(Cl)c(C2=NNC(c3cccs3)C2)c(Cl)c1
InChIInChI=1S/C13H9Cl3N2S/c14-7-4-8(15)13(9(16)5-7)11-6-10(17-18-11)12-2-1-3-19-12/h1-5,10,17H,6H2
InChIKeyQQKLFQKNBGEJJT-UHFFFAOYSA-N
MW331.66 g/mol
LogP5.15
Rot. Bonds2

About 5-thiophen-2-yl-3-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazole

5-thiophen-2-yl-3-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazole (PubChem CID 18175535) has the molecular formula C13H9Cl3N2S and a molecular weight of 331.66 g/mol. Its IUPAC name is 5-thiophen-2-yl-3-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazole.

Molecular Properties

Compound Name5-thiophen-2-yl-3-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazole
PubChem CID18175535
Molecular FormulaC13H9Cl3N2S
Molecular Weight331.66 g/mol
Exact Mass329.96
IUPAC Name5-thiophen-2-yl-3-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazole
SMILESClc1cc(Cl)c(C2=NNC(c3cccs3)C2)c(Cl)c1
InChIInChI=1S/C13H9Cl3N2S/c14-7-4-8(15)13(9(16)5-7)11-6-10(17-18-11)12-2-1-3-19-12/h1-5,10,17H,6H2
InChIKeyQQKLFQKNBGEJJT-UHFFFAOYSA-N
XLogP5.15
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.66
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-thiophen-2-yl-3-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazole?
The IUPAC name of 5-thiophen-2-yl-3-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazole (CID 18175535) is 5-thiophen-2-yl-3-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazole.
What is the SMILES notation for 5-thiophen-2-yl-3-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazole?
The canonical SMILES for 5-thiophen-2-yl-3-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazole is Clc1cc(Cl)c(C2=NNC(c3cccs3)C2)c(Cl)c1.
What is the InChIKey of 5-thiophen-2-yl-3-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazole?
The InChIKey is QQKLFQKNBGEJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N2S/c14-7-4-8(15)13(9(16)5-7)11-6-10(17-18-11)12-2-1-3-19-12/h1-5,10,17H,6H2.
What are the key properties of 5-thiophen-2-yl-3-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazole?
5-thiophen-2-yl-3-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazole has a molecular weight of 331.66 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiophen-2-yl-3-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazole is sourced from PubChem (CID 18175535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).