5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-thiophen-3-yl-1H-pyrazole

C15H18N2O2S — CID 155535832

IUPAC5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-thiophen-3-yl-1H-pyrazole
SMILESc1cc(-c2cc(C3COC4(CCCCC4)O3)[nH]n2)cs1
InChIInChI=1S/C15H18N2O2S/c1-2-5-15(6-3-1)18-9-14(19-15)13-8-12(16-17-13)11-4-7-20-10-11/h4,7-8,10,14H,1-3,5-6,9H2,(H,16,17)
InChIKeyVIFMTMUTRGTDHQ-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.89
Rot. Bonds2

About 5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-thiophen-3-yl-1H-pyrazole

5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-thiophen-3-yl-1H-pyrazole (PubChem CID 155535832) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-thiophen-3-yl-1H-pyrazole.

Molecular Properties

Compound Name5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-thiophen-3-yl-1H-pyrazole
PubChem CID155535832
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-thiophen-3-yl-1H-pyrazole
SMILESc1cc(-c2cc(C3COC4(CCCCC4)O3)[nH]n2)cs1
InChIInChI=1S/C15H18N2O2S/c1-2-5-15(6-3-1)18-9-14(19-15)13-8-12(16-17-13)11-4-7-20-10-11/h4,7-8,10,14H,1-3,5-6,9H2,(H,16,17)
InChIKeyVIFMTMUTRGTDHQ-UHFFFAOYSA-N
XLogP3.89
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-thiophen-3-yl-1H-pyrazole?
The IUPAC name of 5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-thiophen-3-yl-1H-pyrazole (CID 155535832) is 5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-thiophen-3-yl-1H-pyrazole.
What is the SMILES notation for 5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-thiophen-3-yl-1H-pyrazole?
The canonical SMILES for 5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-thiophen-3-yl-1H-pyrazole is c1cc(-c2cc(C3COC4(CCCCC4)O3)[nH]n2)cs1.
What is the InChIKey of 5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-thiophen-3-yl-1H-pyrazole?
The InChIKey is VIFMTMUTRGTDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-2-5-15(6-3-1)18-9-14(19-15)13-8-12(16-17-13)11-4-7-20-10-11/h4,7-8,10,14H,1-3,5-6,9H2,(H,16,17).
What are the key properties of 5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-thiophen-3-yl-1H-pyrazole?
5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-thiophen-3-yl-1H-pyrazole has a molecular weight of 290.39 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-thiophen-3-yl-1H-pyrazole is sourced from PubChem (CID 155535832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).