methyl 1-(6-oxaspiro[4.5]decan-9-yl)-5-thiophen-2-ylpyrazole-3-carboxylate

C18H22N2O3S — CID 166249488

IUPACmethyl 1-(6-oxaspiro[4.5]decan-9-yl)-5-thiophen-2-ylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2cccs2)n(C2CCOC3(CCCC3)C2)n1
InChIInChI=1S/C18H22N2O3S/c1-22-17(21)14-11-15(16-5-4-10-24-16)20(19-14)13-6-9-23-18(12-13)7-2-3-8-18/h4-5,10-11,13H,2-3,6-9,12H2,1H3
InChIKeyIGOCPEZCRJUCJW-UHFFFAOYSA-N
MW346.45 g/mol
LogP4.06
Rot. Bonds3

About methyl 1-(6-oxaspiro[4.5]decan-9-yl)-5-thiophen-2-ylpyrazole-3-carboxylate

methyl 1-(6-oxaspiro[4.5]decan-9-yl)-5-thiophen-2-ylpyrazole-3-carboxylate (PubChem CID 166249488) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is methyl 1-(6-oxaspiro[4.5]decan-9-yl)-5-thiophen-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-oxaspiro[4.5]decan-9-yl)-5-thiophen-2-ylpyrazole-3-carboxylate
PubChem CID166249488
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Namemethyl 1-(6-oxaspiro[4.5]decan-9-yl)-5-thiophen-2-ylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2cccs2)n(C2CCOC3(CCCC3)C2)n1
InChIInChI=1S/C18H22N2O3S/c1-22-17(21)14-11-15(16-5-4-10-24-16)20(19-14)13-6-9-23-18(12-13)7-2-3-8-18/h4-5,10-11,13H,2-3,6-9,12H2,1H3
InChIKeyIGOCPEZCRJUCJW-UHFFFAOYSA-N
XLogP4.06
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-(6-oxaspiro[4.5]decan-9-yl)-5-thiophen-2-ylpyrazole-3-carboxylate with MolForge

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Related Compounds

1-cyclopentyl-5-thiophen-2-ylpyrazole-3-carboxylic acid
CID 82302693
methyl 1-(4-bromophenyl)-5-thiophen-2-ylpyrazole-3-carboxylate
CID 43513891
[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-(3-methylmorpholin-4-yl)methanone
CID 110309840
methyl 7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 4767067
methyl 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylate
CID 103108026
[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 50753476
methyl 1-(3-bromophenyl)-5-thiophen-2-ylpyrazole-3-carboxylate
CID 43542649
1-(6-oxaspiro[4.5]decan-9-yl)pyrazole-3-carboxylic acid
CID 79893998
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methoxyphenyl)ethyl]-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662253
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-propan-2-ylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662320
3-methyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole
CID 79920836
N-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 121077751

Frequently Asked Questions

What is the IUPAC name of methyl 1-(6-oxaspiro[4.5]decan-9-yl)-5-thiophen-2-ylpyrazole-3-carboxylate?
The IUPAC name of methyl 1-(6-oxaspiro[4.5]decan-9-yl)-5-thiophen-2-ylpyrazole-3-carboxylate (CID 166249488) is methyl 1-(6-oxaspiro[4.5]decan-9-yl)-5-thiophen-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(6-oxaspiro[4.5]decan-9-yl)-5-thiophen-2-ylpyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(6-oxaspiro[4.5]decan-9-yl)-5-thiophen-2-ylpyrazole-3-carboxylate is COC(=O)c1cc(-c2cccs2)n(C2CCOC3(CCCC3)C2)n1.
What is the InChIKey of methyl 1-(6-oxaspiro[4.5]decan-9-yl)-5-thiophen-2-ylpyrazole-3-carboxylate?
The InChIKey is IGOCPEZCRJUCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-22-17(21)14-11-15(16-5-4-10-24-16)20(19-14)13-6-9-23-18(12-13)7-2-3-8-18/h4-5,10-11,13H,2-3,6-9,12H2,1H3.
What are the key properties of methyl 1-(6-oxaspiro[4.5]decan-9-yl)-5-thiophen-2-ylpyrazole-3-carboxylate?
methyl 1-(6-oxaspiro[4.5]decan-9-yl)-5-thiophen-2-ylpyrazole-3-carboxylate has a molecular weight of 346.45 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(6-oxaspiro[4.5]decan-9-yl)-5-thiophen-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 166249488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).