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

C22H28N2O2 — CID 155536213

IUPAC1-cyclopentyl-5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazole
SMILESc1ccc(-c2cc(C3COC4(CCCCC4)O3)n(C3CCCC3)n2)cc1
InChIInChI=1S/C22H28N2O2/c1-3-9-17(10-4-1)19-15-20(24(23-19)18-11-5-6-12-18)21-16-25-22(26-21)13-7-2-8-14-22/h1,3-4,9-10,15,18,21H,2,5-8,11-14,16H2
InChIKeyFIMMKGFSAHCTFC-UHFFFAOYSA-N
MW352.48 g/mol
LogP5.41
Rot. Bonds3

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

1-cyclopentyl-5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazole (PubChem CID 155536213) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-cyclopentyl-5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazole.

Molecular Properties

Compound Name1-cyclopentyl-5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazole
PubChem CID155536213
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name1-cyclopentyl-5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazole
SMILESc1ccc(-c2cc(C3COC4(CCCCC4)O3)n(C3CCCC3)n2)cc1
InChIInChI=1S/C22H28N2O2/c1-3-9-17(10-4-1)19-15-20(24(23-19)18-11-5-6-12-18)21-16-25-22(26-21)13-7-2-8-14-22/h1,3-4,9-10,15,18,21H,2,5-8,11-14,16H2
InChIKeyFIMMKGFSAHCTFC-UHFFFAOYSA-N
XLogP5.41
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-Tert-butylphenyl)-2-(3-ethyl-1-methylpyrazol-5-yl)-4,5-dihydro-1,3-oxazole
CID 56965285
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-1-propan-2-ylpyrazole
CID 155518972
3-Cyclopentyl-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole
CID 155519188
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[4.5]decan-3-yl)-1,3-diphenylpyrazole
CID 155532143
5-(1,4-Dioxaspiro[4.4]nonan-3-yl)-1-methyl-3-phenylpyrazole
CID 155532952
1-Cyclopropyl-5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazole
CID 155533286
5-(1,4-Dioxaspiro[4.5]decan-3-yl)-1-methyl-3-thiophen-3-ylpyrazole
CID 155537660
3-Cyclohexyl-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole
CID 155541838

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazole?
The IUPAC name of 1-cyclopentyl-5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazole (CID 155536213) is 1-cyclopentyl-5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazole.
What is the SMILES notation for 1-cyclopentyl-5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazole?
The canonical SMILES for 1-cyclopentyl-5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazole is c1ccc(-c2cc(C3COC4(CCCCC4)O3)n(C3CCCC3)n2)cc1.
What is the InChIKey of 1-cyclopentyl-5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazole?
The InChIKey is FIMMKGFSAHCTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-3-9-17(10-4-1)19-15-20(24(23-19)18-11-5-6-12-18)21-16-25-22(26-21)13-7-2-8-14-22/h1,3-4,9-10,15,18,21H,2,5-8,11-14,16H2.
What are the key properties of 1-cyclopentyl-5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazole?
1-cyclopentyl-5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazole has a molecular weight of 352.48 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazole is sourced from PubChem (CID 155536213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).