4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane

C16H27ClN4O — CID 138807805

IUPAC4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane
SMILESCCc1nn(C)c(Cl)c1CN1CCN(C)C2(CCOCC2)C1
InChIInChI=1S/C16H27ClN4O/c1-4-14-13(15(17)20(3)18-14)11-21-8-7-19(2)16(12-21)5-9-22-10-6-16/h4-12H2,1-3H3
InChIKeyKZYGDWIZGHWMPA-UHFFFAOYSA-N
MW326.87 g/mol
LogP1.93
Rot. Bonds3

About 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane

4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane (PubChem CID 138807805) has the molecular formula C16H27ClN4O and a molecular weight of 326.87 g/mol. Its IUPAC name is 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane
PubChem CID138807805
Molecular FormulaC16H27ClN4O
Molecular Weight326.87 g/mol
Exact Mass326.19
IUPAC Name4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane
SMILESCCc1nn(C)c(Cl)c1CN1CCN(C)C2(CCOCC2)C1
InChIInChI=1S/C16H27ClN4O/c1-4-14-13(15(17)20(3)18-14)11-21-8-7-19(2)16(12-21)5-9-22-10-6-16/h4-12H2,1-3H3
InChIKeyKZYGDWIZGHWMPA-UHFFFAOYSA-N
XLogP1.93
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane?
The IUPAC name of 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane (CID 138807805) is 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane.
What is the SMILES notation for 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane?
The canonical SMILES for 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane is CCc1nn(C)c(Cl)c1CN1CCN(C)C2(CCOCC2)C1.
What is the InChIKey of 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane?
The InChIKey is KZYGDWIZGHWMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4O/c1-4-14-13(15(17)20(3)18-14)11-21-8-7-19(2)16(12-21)5-9-22-10-6-16/h4-12H2,1-3H3.
What are the key properties of 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane?
4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane has a molecular weight of 326.87 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane is sourced from PubChem (CID 138807805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).