3-methyl-8-(1H-pyrazol-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane

C13H21N3O — CID 70942544

IUPAC3-methyl-8-(1H-pyrazol-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane
SMILESCC1CC2(CCN(Cc3ccn[nH]3)CC2)CO1
InChIInChI=1S/C13H21N3O/c1-11-8-13(10-17-11)3-6-16(7-4-13)9-12-2-5-14-15-12/h2,5,11H,3-4,6-10H2,1H3,(H,14,15)
InChIKeyIWIQWUDGNJBCAT-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.80
Rot. Bonds2

About 3-methyl-8-(1H-pyrazol-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane

3-methyl-8-(1H-pyrazol-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane (PubChem CID 70942544) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-methyl-8-(1H-pyrazol-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name3-methyl-8-(1H-pyrazol-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane
PubChem CID70942544
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name3-methyl-8-(1H-pyrazol-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane
SMILESCC1CC2(CCN(Cc3ccn[nH]3)CC2)CO1
InChIInChI=1S/C13H21N3O/c1-11-8-13(10-17-11)3-6-16(7-4-13)9-12-2-5-14-15-12/h2,5,11H,3-4,6-10H2,1H3,(H,14,15)
InChIKeyIWIQWUDGNJBCAT-UHFFFAOYSA-N
XLogP1.80
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(1H-pyrazol-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane?
The IUPAC name of 3-methyl-8-(1H-pyrazol-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane (CID 70942544) is 3-methyl-8-(1H-pyrazol-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 3-methyl-8-(1H-pyrazol-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for 3-methyl-8-(1H-pyrazol-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane is CC1CC2(CCN(Cc3ccn[nH]3)CC2)CO1.
What is the InChIKey of 3-methyl-8-(1H-pyrazol-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane?
The InChIKey is IWIQWUDGNJBCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-11-8-13(10-17-11)3-6-16(7-4-13)9-12-2-5-14-15-12/h2,5,11H,3-4,6-10H2,1H3,(H,14,15).
What are the key properties of 3-methyl-8-(1H-pyrazol-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane?
3-methyl-8-(1H-pyrazol-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane has a molecular weight of 235.33 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(1H-pyrazol-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 70942544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).