8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[3.5]nonane

C13H22N4O2S — CID 118741137

IUPAC8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[3.5]nonane
SMILESCn1cc(CN2CCCC3(CCN3S(C)(=O)=O)C2)cn1
InChIInChI=1S/C13H22N4O2S/c1-15-9-12(8-14-15)10-16-6-3-4-13(11-16)5-7-17(13)20(2,18)19/h8-9H,3-7,10-11H2,1-2H3
InChIKeyXSPBOYJIIRCKSS-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.42
Rot. Bonds3

About 8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[3.5]nonane

8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[3.5]nonane (PubChem CID 118741137) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[3.5]nonane.

Molecular Properties

Compound Name8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[3.5]nonane
PubChem CID118741137
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[3.5]nonane
SMILESCn1cc(CN2CCCC3(CCN3S(C)(=O)=O)C2)cn1
InChIInChI=1S/C13H22N4O2S/c1-15-9-12(8-14-15)10-16-6-3-4-13(11-16)5-7-17(13)20(2,18)19/h8-9H,3-7,10-11H2,1-2H3
InChIKeyXSPBOYJIIRCKSS-UHFFFAOYSA-N
XLogP0.42
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[3.5]nonane?
The IUPAC name of 8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[3.5]nonane (CID 118741137) is 8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[3.5]nonane.
What is the SMILES notation for 8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[3.5]nonane?
The canonical SMILES for 8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[3.5]nonane is Cn1cc(CN2CCCC3(CCN3S(C)(=O)=O)C2)cn1.
What is the InChIKey of 8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[3.5]nonane?
The InChIKey is XSPBOYJIIRCKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-15-9-12(8-14-15)10-16-6-3-4-13(11-16)5-7-17(13)20(2,18)19/h8-9H,3-7,10-11H2,1-2H3.
What are the key properties of 8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[3.5]nonane?
8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[3.5]nonane has a molecular weight of 298.41 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[3.5]nonane is sourced from PubChem (CID 118741137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).