5-(1,4-dioxaspiro[4.5]decan-3-yl)-1,3-diphenylpyrazole

C23H24N2O2 — CID 155532143

IUPAC5-(1,4-dioxaspiro[4.5]decan-3-yl)-1,3-diphenylpyrazole
SMILESc1ccc(-c2cc(C3COC4(CCCCC4)O3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H24N2O2/c1-4-10-18(11-5-1)20-16-21(25(24-20)19-12-6-2-7-13-19)22-17-26-23(27-22)14-8-3-9-15-23/h1-2,4-7,10-13,16,22H,3,8-9,14-15,17H2
InChIKeyZEJUEEVSIVLJNO-UHFFFAOYSA-N
MW360.46 g/mol
LogP5.29
Rot. Bonds3

About 5-(1,4-dioxaspiro[4.5]decan-3-yl)-1,3-diphenylpyrazole

5-(1,4-dioxaspiro[4.5]decan-3-yl)-1,3-diphenylpyrazole (PubChem CID 155532143) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 5-(1,4-dioxaspiro[4.5]decan-3-yl)-1,3-diphenylpyrazole.

Molecular Properties

Compound Name5-(1,4-dioxaspiro[4.5]decan-3-yl)-1,3-diphenylpyrazole
PubChem CID155532143
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name5-(1,4-dioxaspiro[4.5]decan-3-yl)-1,3-diphenylpyrazole
SMILESc1ccc(-c2cc(C3COC4(CCCCC4)O3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H24N2O2/c1-4-10-18(11-5-1)20-16-21(25(24-20)19-12-6-2-7-13-19)22-17-26-23(27-22)14-8-3-9-15-23/h1-2,4-7,10-13,16,22H,3,8-9,14-15,17H2
InChIKeyZEJUEEVSIVLJNO-UHFFFAOYSA-N
XLogP5.29
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.46
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R,4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-phenylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 11350176
(2R,4R,4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-phenylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 44402681
(4R,4'aS,5R)-1'-(4-fluorophenyl)-4'a-methyl-4,5-diphenylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 44402796
(2R,4S,4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-phenylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 44402818
(2S,4S,4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-phenylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 44402833
5-(1,4-Dioxaspiro[4.6]undecan-3-yl)-1-methyl-3-phenylpyrazole
CID 155510464
3-[5-(1,4-Dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]benzonitrile
CID 155514759
5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenyl-1H-pyrazole
CID 155516159
5-(1,4-Dioxaspiro[4.5]decan-3-yl)-3-phenyl-1-propan-2-ylpyrazole
CID 155518972
4-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]-N,N-dimethylaniline
CID 155523066
3-[5-(1,4-Dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazol-1-yl]propanenitrile
CID 155528416
5-(1,4-Dioxaspiro[4.4]nonan-3-yl)-1-methyl-3-phenylpyrazole
CID 155532952

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxaspiro[4.5]decan-3-yl)-1,3-diphenylpyrazole?
The IUPAC name of 5-(1,4-dioxaspiro[4.5]decan-3-yl)-1,3-diphenylpyrazole (CID 155532143) is 5-(1,4-dioxaspiro[4.5]decan-3-yl)-1,3-diphenylpyrazole.
What is the SMILES notation for 5-(1,4-dioxaspiro[4.5]decan-3-yl)-1,3-diphenylpyrazole?
The canonical SMILES for 5-(1,4-dioxaspiro[4.5]decan-3-yl)-1,3-diphenylpyrazole is c1ccc(-c2cc(C3COC4(CCCCC4)O3)n(-c3ccccc3)n2)cc1.
What is the InChIKey of 5-(1,4-dioxaspiro[4.5]decan-3-yl)-1,3-diphenylpyrazole?
The InChIKey is ZEJUEEVSIVLJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2/c1-4-10-18(11-5-1)20-16-21(25(24-20)19-12-6-2-7-13-19)22-17-26-23(27-22)14-8-3-9-15-23/h1-2,4-7,10-13,16,22H,3,8-9,14-15,17H2.
What are the key properties of 5-(1,4-dioxaspiro[4.5]decan-3-yl)-1,3-diphenylpyrazole?
5-(1,4-dioxaspiro[4.5]decan-3-yl)-1,3-diphenylpyrazole has a molecular weight of 360.46 g/mol, XLogP of 5.29, 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)-1,3-diphenylpyrazole is sourced from PubChem (CID 155532143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).