9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[5.5]undecane

C15H26N4O2S — CID 97412811

IUPAC9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[5.5]undecane
SMILESCn1cc(CN2CCC3(CCCCN3S(C)(=O)=O)CC2)cn1
InChIInChI=1S/C15H26N4O2S/c1-17-12-14(11-16-17)13-18-9-6-15(7-10-18)5-3-4-8-19(15)22(2,20)21/h11-12H,3-10,13H2,1-2H3
InChIKeyLQFKKFLNCRWOAK-UHFFFAOYSA-N
MW326.47 g/mol
LogP1.20
Rot. Bonds3

About 9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[5.5]undecane

9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[5.5]undecane (PubChem CID 97412811) has the molecular formula C15H26N4O2S and a molecular weight of 326.47 g/mol. Its IUPAC name is 9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[5.5]undecane
PubChem CID97412811
Molecular FormulaC15H26N4O2S
Molecular Weight326.47 g/mol
Exact Mass326.18
IUPAC Name9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[5.5]undecane
SMILESCn1cc(CN2CCC3(CCCCN3S(C)(=O)=O)CC2)cn1
InChIInChI=1S/C15H26N4O2S/c1-17-12-14(11-16-17)13-18-9-6-15(7-10-18)5-3-4-8-19(15)22(2,20)21/h11-12H,3-10,13H2,1-2H3
InChIKeyLQFKKFLNCRWOAK-UHFFFAOYSA-N
XLogP1.20
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[5.5]undecane (CID 97412811) is 9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[5.5]undecane is Cn1cc(CN2CCC3(CCCCN3S(C)(=O)=O)CC2)cn1.
What is the InChIKey of 9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[5.5]undecane?
The InChIKey is LQFKKFLNCRWOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2S/c1-17-12-14(11-16-17)13-18-9-6-15(7-10-18)5-3-4-8-19(15)22(2,20)21/h11-12H,3-10,13H2,1-2H3.
What are the key properties of 9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[5.5]undecane?
9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[5.5]undecane has a molecular weight of 326.47 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 97412811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).