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

C19H21N3O2 — CID 155514759

IUPAC3-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]benzonitrile
SMILESCn1nc(-c2cccc(C#N)c2)cc1C1COC2(CCCCC2)O1
InChIInChI=1S/C19H21N3O2/c1-22-17(18-13-23-19(24-18)8-3-2-4-9-19)11-16(21-22)15-7-5-6-14(10-15)12-20/h5-7,10-11,18H,2-4,8-9,13H2,1H3
InChIKeyPTMOAAAFFOCDSN-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.71
Rot. Bonds2

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

3-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]benzonitrile (PubChem CID 155514759) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]benzonitrile
PubChem CID155514759
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name3-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]benzonitrile
SMILESCn1nc(-c2cccc(C#N)c2)cc1C1COC2(CCCCC2)O1
InChIInChI=1S/C19H21N3O2/c1-22-17(18-13-23-19(24-18)8-3-2-4-9-19)11-16(21-22)15-7-5-6-14(10-15)12-20/h5-7,10-11,18H,2-4,8-9,13H2,1H3
InChIKeyPTMOAAAFFOCDSN-UHFFFAOYSA-N
XLogP3.71
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]benzonitrile?
The IUPAC name of 3-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]benzonitrile (CID 155514759) is 3-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]benzonitrile?
The canonical SMILES for 3-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]benzonitrile is Cn1nc(-c2cccc(C#N)c2)cc1C1COC2(CCCCC2)O1.
What is the InChIKey of 3-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]benzonitrile?
The InChIKey is PTMOAAAFFOCDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-22-17(18-13-23-19(24-18)8-3-2-4-9-19)11-16(21-22)15-7-5-6-14(10-15)12-20/h5-7,10-11,18H,2-4,8-9,13H2,1H3.
What are the key properties of 3-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]benzonitrile?
3-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]benzonitrile has a molecular weight of 323.40 g/mol, XLogP of 3.71, 2 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)-1-methylpyrazol-3-yl]benzonitrile is sourced from PubChem (CID 155514759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).