5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenyl-1-propan-2-ylpyrazole

C20H26N2O2 — CID 155518972

IUPAC5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenyl-1-propan-2-ylpyrazole
SMILESCC(C)n1nc(-c2ccccc2)cc1C1COC2(CCCCC2)O1
InChIInChI=1S/C20H26N2O2/c1-15(2)22-18(13-17(21-22)16-9-5-3-6-10-16)19-14-23-20(24-19)11-7-4-8-12-20/h3,5-6,9-10,13,15,19H,4,7-8,11-12,14H2,1-2H3
InChIKeyMDGLMUMEVABAON-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.88
Rot. Bonds3

About 5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenyl-1-propan-2-ylpyrazole

5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenyl-1-propan-2-ylpyrazole (PubChem CID 155518972) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenyl-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenyl-1-propan-2-ylpyrazole
PubChem CID155518972
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenyl-1-propan-2-ylpyrazole
SMILESCC(C)n1nc(-c2ccccc2)cc1C1COC2(CCCCC2)O1
InChIInChI=1S/C20H26N2O2/c1-15(2)22-18(13-17(21-22)16-9-5-3-6-10-16)19-14-23-20(24-19)11-7-4-8-12-20/h3,5-6,9-10,13,15,19H,4,7-8,11-12,14H2,1-2H3
InChIKeyMDGLMUMEVABAON-UHFFFAOYSA-N
XLogP4.88
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.88
H-Bond Donors ≤ 50
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-phenyl-1-propan-2-ylpyrazole?
The IUPAC name of 5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenyl-1-propan-2-ylpyrazole (CID 155518972) is 5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenyl-1-propan-2-ylpyrazole.
What is the SMILES notation for 5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenyl-1-propan-2-ylpyrazole?
The canonical SMILES for 5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenyl-1-propan-2-ylpyrazole is CC(C)n1nc(-c2ccccc2)cc1C1COC2(CCCCC2)O1.
What is the InChIKey of 5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenyl-1-propan-2-ylpyrazole?
The InChIKey is MDGLMUMEVABAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-15(2)22-18(13-17(21-22)16-9-5-3-6-10-16)19-14-23-20(24-19)11-7-4-8-12-20/h3,5-6,9-10,13,15,19H,4,7-8,11-12,14H2,1-2H3.
What are the key properties of 5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenyl-1-propan-2-ylpyrazole?
5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenyl-1-propan-2-ylpyrazole has a molecular weight of 326.44 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 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-phenyl-1-propan-2-ylpyrazole is sourced from PubChem (CID 155518972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).