1-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-1,8-diazaspiro[4.5]decane

C14H24N4O2S — CID 97493665

IUPAC1-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-1,8-diazaspiro[4.5]decane
SMILESCn1cc(CN2CCCC23CCN(S(C)(=O)=O)CC3)cn1
InChIInChI=1S/C14H24N4O2S/c1-16-11-13(10-15-16)12-17-7-3-4-14(17)5-8-18(9-6-14)21(2,19)20/h10-11H,3-9,12H2,1-2H3
InChIKeyPXTJWCAIFKINPP-UHFFFAOYSA-N
MW312.44 g/mol
LogP0.81
Rot. Bonds3

About 1-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-1,8-diazaspiro[4.5]decane

1-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-1,8-diazaspiro[4.5]decane (PubChem CID 97493665) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-1,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name1-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-1,8-diazaspiro[4.5]decane
PubChem CID97493665
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name1-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-1,8-diazaspiro[4.5]decane
SMILESCn1cc(CN2CCCC23CCN(S(C)(=O)=O)CC3)cn1
InChIInChI=1S/C14H24N4O2S/c1-16-11-13(10-15-16)12-17-7-3-4-14(17)5-8-18(9-6-14)21(2,19)20/h10-11H,3-9,12H2,1-2H3
InChIKeyPXTJWCAIFKINPP-UHFFFAOYSA-N
XLogP0.81
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-1,8-diazaspiro[4.5]decane?
The IUPAC name of 1-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-1,8-diazaspiro[4.5]decane (CID 97493665) is 1-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-1,8-diazaspiro[4.5]decane.
What is the SMILES notation for 1-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-1,8-diazaspiro[4.5]decane?
The canonical SMILES for 1-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-1,8-diazaspiro[4.5]decane is Cn1cc(CN2CCCC23CCN(S(C)(=O)=O)CC3)cn1.
What is the InChIKey of 1-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-1,8-diazaspiro[4.5]decane?
The InChIKey is PXTJWCAIFKINPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-16-11-13(10-15-16)12-17-7-3-4-14(17)5-8-18(9-6-14)21(2,19)20/h10-11H,3-9,12H2,1-2H3.
What are the key properties of 1-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-1,8-diazaspiro[4.5]decane?
1-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-1,8-diazaspiro[4.5]decane has a molecular weight of 312.44 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-1,8-diazaspiro[4.5]decane is sourced from PubChem (CID 97493665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).