5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methyl-3-thiophen-3-ylpyrazole

C16H20N2O2S — CID 155537660

IUPAC5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methyl-3-thiophen-3-ylpyrazole
SMILESCn1nc(-c2ccsc2)cc1C1COC2(CCCCC2)O1
InChIInChI=1S/C16H20N2O2S/c1-18-14(9-13(17-18)12-5-8-21-11-12)15-10-19-16(20-15)6-3-2-4-7-16/h5,8-9,11,15H,2-4,6-7,10H2,1H3
InChIKeyWVNJHVCSFCLRLW-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.90
Rot. Bonds2

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

5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methyl-3-thiophen-3-ylpyrazole (PubChem CID 155537660) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methyl-3-thiophen-3-ylpyrazole.

Molecular Properties

Compound Name5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methyl-3-thiophen-3-ylpyrazole
PubChem CID155537660
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methyl-3-thiophen-3-ylpyrazole
SMILESCn1nc(-c2ccsc2)cc1C1COC2(CCCCC2)O1
InChIInChI=1S/C16H20N2O2S/c1-18-14(9-13(17-18)12-5-8-21-11-12)15-10-19-16(20-15)6-3-2-4-7-16/h5,8-9,11,15H,2-4,6-7,10H2,1H3
InChIKeyWVNJHVCSFCLRLW-UHFFFAOYSA-N
XLogP3.90
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methyl-3-thiophen-3-ylpyrazole?
The IUPAC name of 5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methyl-3-thiophen-3-ylpyrazole (CID 155537660) is 5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methyl-3-thiophen-3-ylpyrazole.
What is the SMILES notation for 5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methyl-3-thiophen-3-ylpyrazole?
The canonical SMILES for 5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methyl-3-thiophen-3-ylpyrazole is Cn1nc(-c2ccsc2)cc1C1COC2(CCCCC2)O1.
What is the InChIKey of 5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methyl-3-thiophen-3-ylpyrazole?
The InChIKey is WVNJHVCSFCLRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-18-14(9-13(17-18)12-5-8-21-11-12)15-10-19-16(20-15)6-3-2-4-7-16/h5,8-9,11,15H,2-4,6-7,10H2,1H3.
What are the key properties of 5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methyl-3-thiophen-3-ylpyrazole?
5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methyl-3-thiophen-3-ylpyrazole has a molecular weight of 304.41 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methyl-3-thiophen-3-ylpyrazole is sourced from PubChem (CID 155537660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).