[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone

C19H19ClN2O2S2 — CID 157050478

IUPAC[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)n1nc(C2CCOCC2)cc1CCc1ccc(Cl)s1
InChIInChI=1S/C19H19ClN2O2S2/c20-18-4-3-16(26-18)2-1-15-11-17(13-5-8-24-9-6-13)21-22(15)19(23)14-7-10-25-12-14/h3-4,7,10-13H,1-2,5-6,8-9H2
InChIKeyZHIFMQACRIVOJO-UHFFFAOYSA-N
MW406.96 g/mol
LogP5.03
Rot. Bonds5

About [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone

[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone (PubChem CID 157050478) has the molecular formula C19H19ClN2O2S2 and a molecular weight of 406.96 g/mol. Its IUPAC name is [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone
PubChem CID157050478
Molecular FormulaC19H19ClN2O2S2
Molecular Weight406.96 g/mol
Exact Mass406.06
IUPAC Name[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)n1nc(C2CCOCC2)cc1CCc1ccc(Cl)s1
InChIInChI=1S/C19H19ClN2O2S2/c20-18-4-3-16(26-18)2-1-15-11-17(13-5-8-24-9-6-13)21-22(15)19(23)14-7-10-25-12-14/h3-4,7,10-13H,1-2,5-6,8-9H2
InChIKeyZHIFMQACRIVOJO-UHFFFAOYSA-N
XLogP5.03
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.96
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone (CID 157050478) is [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)n1nc(C2CCOCC2)cc1CCc1ccc(Cl)s1.
What is the InChIKey of [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone?
The InChIKey is ZHIFMQACRIVOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2S2/c20-18-4-3-16(26-18)2-1-15-11-17(13-5-8-24-9-6-13)21-22(15)19(23)14-7-10-25-12-14/h3-4,7,10-13H,1-2,5-6,8-9H2.
What are the key properties of [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone?
[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone has a molecular weight of 406.96 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 157050478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).