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

C20H23N3O2 — CID 155528416

IUPAC3-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazol-1-yl]propanenitrile
SMILESN#CCCn1nc(-c2ccccc2)cc1C1COC2(CCCCC2)O1
InChIInChI=1S/C20H23N3O2/c21-12-7-13-23-18(14-17(22-23)16-8-3-1-4-9-16)19-15-24-20(25-19)10-5-2-6-11-20/h1,3-4,8-9,14,19H,2,5-7,10-11,13,15H2
InChIKeyOMQMFLNSOFFDFN-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.21
Rot. Bonds4

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

3-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazol-1-yl]propanenitrile (PubChem CID 155528416) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 3-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazol-1-yl]propanenitrile
PubChem CID155528416
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name3-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazol-1-yl]propanenitrile
SMILESN#CCCn1nc(-c2ccccc2)cc1C1COC2(CCCCC2)O1
InChIInChI=1S/C20H23N3O2/c21-12-7-13-23-18(14-17(22-23)16-8-3-1-4-9-16)19-15-24-20(25-19)10-5-2-6-11-20/h1,3-4,8-9,14,19H,2,5-7,10-11,13,15H2
InChIKeyOMQMFLNSOFFDFN-UHFFFAOYSA-N
XLogP4.21
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]-N,N-dimethylaniline
CID 155523066
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
1-Cyclopentyl-5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazole
CID 155536213
3-Cyclohexyl-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole
CID 155541838
1-[3-(1-Methyl-3-phenylpyrazol-5-yl)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 155541892
3-(3-Chloro-5-fluorophenyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole
CID 155547735
5-(1,4-Dioxaspiro[4.5]decan-3-yl)-1-methyl-3-(3-methylphenyl)pyrazole
CID 155550795

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazol-1-yl]propanenitrile (CID 155528416) is 3-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazol-1-yl]propanenitrile is N#CCCn1nc(-c2ccccc2)cc1C1COC2(CCCCC2)O1.
What is the InChIKey of 3-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazol-1-yl]propanenitrile?
The InChIKey is OMQMFLNSOFFDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c21-12-7-13-23-18(14-17(22-23)16-8-3-1-4-9-16)19-15-24-20(25-19)10-5-2-6-11-20/h1,3-4,8-9,14,19H,2,5-7,10-11,13,15H2.
What are the key properties of 3-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazol-1-yl]propanenitrile?
3-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazol-1-yl]propanenitrile has a molecular weight of 337.42 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazol-1-yl]propanenitrile is sourced from PubChem (CID 155528416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).