4-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]-N,N-dimethylaniline

C20H27N3O2 — CID 155523066

IUPAC4-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2cc(C3COC4(CCCCC4)O3)n(C)n2)cc1
InChIInChI=1S/C20H27N3O2/c1-22(2)16-9-7-15(8-10-16)17-13-18(23(3)21-17)19-14-24-20(25-19)11-5-4-6-12-20/h7-10,13,19H,4-6,11-12,14H2,1-3H3
InChIKeyOJSXORGRZVFPTQ-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.90
Rot. Bonds3

About 4-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]-N,N-dimethylaniline

4-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]-N,N-dimethylaniline (PubChem CID 155523066) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 4-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]-N,N-dimethylaniline
PubChem CID155523066
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name4-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2cc(C3COC4(CCCCC4)O3)n(C)n2)cc1
InChIInChI=1S/C20H27N3O2/c1-22(2)16-9-7-15(8-10-16)17-13-18(23(3)21-17)19-14-24-20(25-19)11-5-4-6-12-20/h7-10,13,19H,4-6,11-12,14H2,1-3H3
InChIKeyOJSXORGRZVFPTQ-UHFFFAOYSA-N
XLogP3.90
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]-N,N-dimethylaniline (CID 155523066) is 4-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2cc(C3COC4(CCCCC4)O3)n(C)n2)cc1.
What is the InChIKey of 4-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]-N,N-dimethylaniline?
The InChIKey is OJSXORGRZVFPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-22(2)16-9-7-15(8-10-16)17-13-18(23(3)21-17)19-14-24-20(25-19)11-5-4-6-12-20/h7-10,13,19H,4-6,11-12,14H2,1-3H3.
What are the key properties of 4-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]-N,N-dimethylaniline?
4-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]-N,N-dimethylaniline has a molecular weight of 341.46 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]-N,N-dimethylaniline is sourced from PubChem (CID 155523066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).