5-[2-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-3-(oxan-4-yl)-1H-pyrazole

C14H16ClFN2OS — CID 158415400

IUPAC5-[2-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-3-(oxan-4-yl)-1H-pyrazole
SMILESFc1c(C2CCOCC2)n[nH]c1CCc1ccc(Cl)s1
InChIInChI=1S/C14H16ClFN2OS/c15-12-4-2-10(20-12)1-3-11-13(16)14(18-17-11)9-5-7-19-8-6-9/h2,4,9H,1,3,5-8H2,(H,17,18)
InChIKeyJFUABFJPKAOAKM-UHFFFAOYSA-N
MW314.81 g/mol
LogP3.94
Rot. Bonds4

About 5-[2-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-3-(oxan-4-yl)-1H-pyrazole

5-[2-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-3-(oxan-4-yl)-1H-pyrazole (PubChem CID 158415400) has the molecular formula C14H16ClFN2OS and a molecular weight of 314.81 g/mol. Its IUPAC name is 5-[2-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-3-(oxan-4-yl)-1H-pyrazole.

Molecular Properties

Compound Name5-[2-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-3-(oxan-4-yl)-1H-pyrazole
PubChem CID158415400
Molecular FormulaC14H16ClFN2OS
Molecular Weight314.81 g/mol
Exact Mass314.07
IUPAC Name5-[2-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-3-(oxan-4-yl)-1H-pyrazole
SMILESFc1c(C2CCOCC2)n[nH]c1CCc1ccc(Cl)s1
InChIInChI=1S/C14H16ClFN2OS/c15-12-4-2-10(20-12)1-3-11-13(16)14(18-17-11)9-5-7-19-8-6-9/h2,4,9H,1,3,5-8H2,(H,17,18)
InChIKeyJFUABFJPKAOAKM-UHFFFAOYSA-N
XLogP3.94
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-3-(oxan-4-yl)-1H-pyrazole?
The IUPAC name of 5-[2-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-3-(oxan-4-yl)-1H-pyrazole (CID 158415400) is 5-[2-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-3-(oxan-4-yl)-1H-pyrazole.
What is the SMILES notation for 5-[2-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-3-(oxan-4-yl)-1H-pyrazole?
The canonical SMILES for 5-[2-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-3-(oxan-4-yl)-1H-pyrazole is Fc1c(C2CCOCC2)n[nH]c1CCc1ccc(Cl)s1.
What is the InChIKey of 5-[2-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-3-(oxan-4-yl)-1H-pyrazole?
The InChIKey is JFUABFJPKAOAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2OS/c15-12-4-2-10(20-12)1-3-11-13(16)14(18-17-11)9-5-7-19-8-6-9/h2,4,9H,1,3,5-8H2,(H,17,18).
What are the key properties of 5-[2-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-3-(oxan-4-yl)-1H-pyrazole?
5-[2-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-3-(oxan-4-yl)-1H-pyrazole has a molecular weight of 314.81 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-3-(oxan-4-yl)-1H-pyrazole is sourced from PubChem (CID 158415400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).