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

C17H20N2O2 — CID 155516159

IUPAC5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenyl-1H-pyrazole
SMILESc1ccc(-c2cc(C3COC4(CCCCC4)O3)[nH]n2)cc1
InChIInChI=1S/C17H20N2O2/c1-3-7-13(8-4-1)14-11-15(19-18-14)16-12-20-17(21-16)9-5-2-6-10-17/h1,3-4,7-8,11,16H,2,5-6,9-10,12H2,(H,18,19)
InChIKeyJESSQVKRCLRLOG-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.83
Rot. Bonds2

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

5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenyl-1H-pyrazole (PubChem CID 155516159) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenyl-1H-pyrazole.

Molecular Properties

Compound Name5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenyl-1H-pyrazole
PubChem CID155516159
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenyl-1H-pyrazole
SMILESc1ccc(-c2cc(C3COC4(CCCCC4)O3)[nH]n2)cc1
InChIInChI=1S/C17H20N2O2/c1-3-7-13(8-4-1)14-11-15(19-18-14)16-12-20-17(21-16)9-5-2-6-10-17/h1,3-4,7-8,11,16H,2,5-6,9-10,12H2,(H,18,19)
InChIKeyJESSQVKRCLRLOG-UHFFFAOYSA-N
XLogP3.83
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenyl-1H-pyrazole?
The IUPAC name of 5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenyl-1H-pyrazole (CID 155516159) is 5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenyl-1H-pyrazole.
What is the SMILES notation for 5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenyl-1H-pyrazole?
The canonical SMILES for 5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenyl-1H-pyrazole is c1ccc(-c2cc(C3COC4(CCCCC4)O3)[nH]n2)cc1.
What is the InChIKey of 5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenyl-1H-pyrazole?
The InChIKey is JESSQVKRCLRLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-3-7-13(8-4-1)14-11-15(19-18-14)16-12-20-17(21-16)9-5-2-6-10-17/h1,3-4,7-8,11,16H,2,5-6,9-10,12H2,(H,18,19).
What are the key properties of 5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenyl-1H-pyrazole?
5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenyl-1H-pyrazole has a molecular weight of 284.36 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenyl-1H-pyrazole is sourced from PubChem (CID 155516159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).