3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole

C13H8ClF3N2S — CID 2742973

IUPAC3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCc1c(-c2cc(C(F)(F)F)[nH]n2)sc2ccc(Cl)cc12
InChIInChI=1S/C13H8ClF3N2S/c1-6-8-4-7(14)2-3-10(8)20-12(6)9-5-11(19-18-9)13(15,16)17/h2-5H,1H3,(H,18,19)
InChIKeyMOUUYSGJRRAYPI-UHFFFAOYSA-N
MW316.74 g/mol
LogP5.27
Rot. Bonds1

About 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole

3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 2742973) has the molecular formula C13H8ClF3N2S and a molecular weight of 316.74 g/mol. Its IUPAC name is 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole
PubChem CID2742973
Molecular FormulaC13H8ClF3N2S
Molecular Weight316.74 g/mol
Exact Mass316.00
IUPAC Name3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCc1c(-c2cc(C(F)(F)F)[nH]n2)sc2ccc(Cl)cc12
InChIInChI=1S/C13H8ClF3N2S/c1-6-8-4-7(14)2-3-10(8)20-12(6)9-5-11(19-18-9)13(15,16)17/h2-5H,1H3,(H,18,19)
InChIKeyMOUUYSGJRRAYPI-UHFFFAOYSA-N
XLogP5.27
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.74
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole (CID 2742973) is 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole is Cc1c(-c2cc(C(F)(F)F)[nH]n2)sc2ccc(Cl)cc12.
What is the InChIKey of 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is MOUUYSGJRRAYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2S/c1-6-8-4-7(14)2-3-10(8)20-12(6)9-5-11(19-18-9)13(15,16)17/h2-5H,1H3,(H,18,19).
What are the key properties of 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole?
3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 316.74 g/mol, XLogP of 5.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 2742973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).