5-chloro-4-cyclopentyloxy-1-(thian-2-yl)pyrazole

C13H19ClN2OS — CID 117232176

IUPAC5-chloro-4-cyclopentyloxy-1-(thian-2-yl)pyrazole
SMILESClc1c(OC2CCCC2)cnn1C1CCCCS1
InChIInChI=1S/C13H19ClN2OS/c14-13-11(17-10-5-1-2-6-10)9-15-16(13)12-7-3-4-8-18-12/h9-10,12H,1-8H2
InChIKeyYOHLFLBLUZOYCI-UHFFFAOYSA-N
MW286.83 g/mol
LogP4.27
Rot. Bonds3

About 5-chloro-4-cyclopentyloxy-1-(thian-2-yl)pyrazole

5-chloro-4-cyclopentyloxy-1-(thian-2-yl)pyrazole (PubChem CID 117232176) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 5-chloro-4-cyclopentyloxy-1-(thian-2-yl)pyrazole.

Molecular Properties

Compound Name5-chloro-4-cyclopentyloxy-1-(thian-2-yl)pyrazole
PubChem CID117232176
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name5-chloro-4-cyclopentyloxy-1-(thian-2-yl)pyrazole
SMILESClc1c(OC2CCCC2)cnn1C1CCCCS1
InChIInChI=1S/C13H19ClN2OS/c14-13-11(17-10-5-1-2-6-10)9-15-16(13)12-7-3-4-8-18-12/h9-10,12H,1-8H2
InChIKeyYOHLFLBLUZOYCI-UHFFFAOYSA-N
XLogP4.27
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-cyclopentyloxy-1-(thian-2-yl)pyrazole?
The IUPAC name of 5-chloro-4-cyclopentyloxy-1-(thian-2-yl)pyrazole (CID 117232176) is 5-chloro-4-cyclopentyloxy-1-(thian-2-yl)pyrazole.
What is the SMILES notation for 5-chloro-4-cyclopentyloxy-1-(thian-2-yl)pyrazole?
The canonical SMILES for 5-chloro-4-cyclopentyloxy-1-(thian-2-yl)pyrazole is Clc1c(OC2CCCC2)cnn1C1CCCCS1.
What is the InChIKey of 5-chloro-4-cyclopentyloxy-1-(thian-2-yl)pyrazole?
The InChIKey is YOHLFLBLUZOYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c14-13-11(17-10-5-1-2-6-10)9-15-16(13)12-7-3-4-8-18-12/h9-10,12H,1-8H2.
What are the key properties of 5-chloro-4-cyclopentyloxy-1-(thian-2-yl)pyrazole?
5-chloro-4-cyclopentyloxy-1-(thian-2-yl)pyrazole has a molecular weight of 286.83 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-cyclopentyloxy-1-(thian-2-yl)pyrazole is sourced from PubChem (CID 117232176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).